From 93c745973e87b076ca9ef4d98f7839c4f571e0d4 Mon Sep 17 00:00:00 2001 From: Douglas McCloskey Date: Sun, 30 Aug 2020 13:22:44 +0200 Subject: [PATCH 01/44] fix: prioritized the use of subordinate metadata when choosing between feature level and subordinate level --- src/smartpeak/source/core/SequenceHandler.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/smartpeak/source/core/SequenceHandler.cpp b/src/smartpeak/source/core/SequenceHandler.cpp index 2627ae391..36d46426a 100644 --- a/src/smartpeak/source/core/SequenceHandler.cpp +++ b/src/smartpeak/source/core/SequenceHandler.cpp @@ -266,11 +266,11 @@ namespace SmartPeak } else if (meta_value == "peak_area") { // Subordinate intensity (also called "peak area) cast = static_cast(subordinate.getIntensity()); } else if (meta_value == "validation") { // The result of the validation - cast = static_cast(subordinate.getMetaValue(meta_value)); - } else if (feature.metaValueExists(meta_value) && !feature.getMetaValue(meta_value).isEmpty()) { - cast = static_cast(feature.getMetaValue(meta_value)); + cast = static_cast(subordinate.getMetaValue(meta_value)); // Prioritize the subordinate over the feature } else if (subordinate.metaValueExists(meta_value) && !subordinate.getMetaValue(meta_value).isEmpty()) { cast = static_cast(subordinate.getMetaValue(meta_value)); + } else if (feature.metaValueExists(meta_value) && !feature.getMetaValue(meta_value).isEmpty()) { + cast = static_cast(feature.getMetaValue(meta_value)); } else { LOGV << "meta_value not found: " << meta_value; cast = ""; From 28de8823e4809af9105a455c19fa118cabe73102 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 15:48:34 -0800 Subject: [PATCH 02/44] fix: revisions to SmartPeak GUI section --- docs/guide/gui.rst | 102 ++++++++++++++++++++++++ docs/guide/{guistart.rst => server.rst} | 0 docs/guide/usage.rst | 9 ++- 3 files changed, 108 insertions(+), 3 deletions(-) create mode 100644 docs/guide/gui.rst rename docs/guide/{guistart.rst => server.rst} (100%) diff --git a/docs/guide/gui.rst b/docs/guide/gui.rst new file mode 100644 index 000000000..7b09b1ce5 --- /dev/null +++ b/docs/guide/gui.rst @@ -0,0 +1,102 @@ +.. begin_smartpeak_gui_usage + +Using SmartPeak GUI +---------------------------------------------------------------------------------------------------------- + +This page describes the graphical user interface (GUI) for working with SmartPeak. SmartPeak GUI provides functionality to facilitate users to get up and running as quickly as possible. SmartPeak GUI also provides various graphical views and plots to enable faster debugging and configuration of workflows and algorithms. After installation of SmartPeak on Windows, MacOS, and/or Linux, a shortcut should be available for quickly launching the application. + +.. _logs: + +Path to logs +~~~~~~~~~~~~ +Default locations of logs: + +- Windows: ``C:\Users\\AppData\Local\SmartPeak`` +- Linux and MacOS: ``~/.SmartPeak`` + +User can change default location and specify directory where the logs are stored by setting ``SMARTPEAK_LOGS`` env variable. +If directory specified by the path doesn't exist, SmartPeak will create it. + +Load session and run workflow +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +#. Start the session with ``File | New Session``. +#. Choose your working directory with ``Change dir``. +#. When workflow successfully opens, run workflow with ``Actions | Run workflow``. + +Integrity checks +~~~~~~~~~~~~~~~~ +The integrity of the loaded data can be checked with ``Actions | Integrity checks`` and select one option. +The results of the integrity checks can be viewed with ``View | Info``. + +.. todo:: + Describe ``Integrity checks options.``. + +Edit the workflow +~~~~~~~~~~~~~~~~~ +#. You have an option to select the custom workflow or to choose the predefined set of operations. +#. Drag and drop steps of workflow to change their order, add or remove steps. Description of each step is available in the pop-up window. + +.. image:: ../images/edit_workflow.gif + +View features +~~~~~~~~~~~~~ +- View and verify the workflow steps and input files with ``View | Workflow``. + +.. image:: ../images/view_workflow.png + +- The explorer panes can be used to filter the table views with ``View | Injections or Transitions``. Click on the checkbox under plot or table to include or exclude the injection or tansition from the view. + +.. image:: ../images/view_injs_trans.gif + +- Changes to any of the input files can be made by reloading a modified .csv version of the file with ``File | Import File``. +- Run the workflow with ``Actions | Run workflow``. Verify or change the data input/output directories before running the workflow. + +.. image:: ../images/run_workflow.png + +- The status of the workflow can be monitored with ``View | Info``. + +.. image:: ../images/SmartPeakGUIInfo.png + +- Alternatively, a more detailed status can be obtained with ``View | Log`` which will display the most recent SmartPeak log information. + +.. image:: ../images/SmartPeakGUILog.png + +- After the workflow has finished, the results can be viewed in a tabular form as a large data table with ``View | features (table)``. The feature metavalues shown can be added or removed with ``View | Features`` and clicking on the checkboxes under plot or table. For performance reasons, the amount of data that one can view is limited to 5000 entries. + +- The results can be viewed in a graphical form as a line plot or as a heatmap with ``View | features (line)``. + +.. image:: ../images/SmartPeakGUIFeatureLinePlot.png + +or ``View | features (heatmap)`` + +.. image:: ../images/SmartPeakGUIFeatureHeatmap.png + +- The underlying data can also be displayed as a table matrix with ``View | features (matrix)``. Samples, transitions, or feature metavalues can be included or excluded from any of the views using the explorer panes. + +.. image:: ../images/SmartPeakGUIFeatureMatrix.png + +- The results of calibration curve fitting can be inspected with ``View | Workflow settings | Quant Methods``. + +.. image:: ../images/SmartPeakGUIQuantMethod.png + +- A detailed look at the calibration fitted model and selected points for the model can be seen with ``View | Calibrators``. + +.. image:: ../images/SmartPeakGUICalibrators.png + +- For debugging problematic peaks, the raw chromatographic data and the picked and selected peaks can be viewed graphically with ``View | Chromatograms``. For performance reasons, the amount of data that one can view is limited to 9000 points. + +.. image:: ../images/view_chromatogram.gif + + +Export report +~~~~~~~~~~~~~ +You can export the report with ``Actions | Report``. In the pop-up window select the information you want to include in the report, e.g. ``Sample types`` and ``Metadata``. + +.. image:: ../images/export_report.gif + +The report is saved in the same location as the ``sequence.csv`` file. + +.. todo:: + Explain the difference in options: ``Create FeatureDB.csv`` and ``Create PivotTable.csv``. + +.. end_smartpeak_gui_usage \ No newline at end of file diff --git a/docs/guide/guistart.rst b/docs/guide/server.rst similarity index 100% rename from docs/guide/guistart.rst rename to docs/guide/server.rst diff --git a/docs/guide/usage.rst b/docs/guide/usage.rst index ec51ef174..93853c57d 100644 --- a/docs/guide/usage.rst +++ b/docs/guide/usage.rst @@ -5,13 +5,16 @@ SmartPeak comes in different flavors to satisfy users' needs. The SmartPeakGUI i easy-to-use graphical user interface, advanced plotting capabilities and session saving and restoring, while the commandline version offers fast and easy to use data processing from a PC or a remote server with abundant computational resources. For larger data processing piplines, SmartPeak Team is offering a light weight yet powerful SmartPeakServer which can be deployed -to a HPC cluster to perform larger computations and connected remotely to SmartPeakGUI for a seamless user experience (Coming Soon). +to a HPC cluster to perform larger computations and connected remotely to SmartPeakGUI for a seamless user experience. -.. include:: guistart.rst +.. include:: gui.rst :start-after: begin_smartpeak_gui_usage :end-before: end_smartpeak_gui_usage - .. include:: cli.rst :start-after: begin_smartpeak_cli_usage :end-before: end_smartpeak_cli_usage + +.. include:: server.rst + :start-after: begin_smartpeak_server_usage + :end-before: end_smartpeak_server_usage From b186525c7342723c2a99e98029bf3b02a532851d Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 15:56:15 -0800 Subject: [PATCH 03/44] feat: added a starting point for the server section --- docs/guide/server.rst | 101 +++--------------------------------------- 1 file changed, 7 insertions(+), 94 deletions(-) diff --git a/docs/guide/server.rst b/docs/guide/server.rst index c7ca2587d..214e37540 100644 --- a/docs/guide/server.rst +++ b/docs/guide/server.rst @@ -1,102 +1,15 @@ -.. begin_smartpeak_gui_usage +.. begin_smartpeak_server_usage -Using SmartPeak GUI +Using SmartPeak Server ---------------------------------------------------------------------------------------------------------- -After successful installation of SmartPeak, on Windows open menu start and browse for relevant icon, you can also find the shortcut on desktop. - -.. _logs: - -Path to logs -~~~~~~~~~~~~ -Default locations of logs: - -- Windows: ``C:\Users\\AppData\Local\SmartPeak`` -- Linux and MacOS: ``~/.SmartPeak`` - -User can change default location and specify directory where the logs are stored by setting ``SMARTPEAK_LOGS`` env variable. -If directory specified by the path doesn't exist, SmartPeak will create it. - -Load session and run workflow -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -#. Start the session with ``File | New Session``. -#. Choose your working directory with ``Change dir``. -#. When workflow successfully opens, run workflow with ``Actions | Run workflow``. - -Integrity checks -~~~~~~~~~~~~~~~~ -The integrity of the loaded data can be checked with ``Actions | Integrity checks`` and select one option. -The results of the integrity checks can be viewed with ``View | Info``. +This page describes the remote server for scaling SmartPeak to large and computationally demanding workflows using high performance computing resources. The SmartPeak Server utilizes containerization and gRPC to enable users to connect, control, and view a remote session using the SmartPeak GUI. An IT administrator would most likely be required to set-up the remote server on the HPC resources and ensure file transfer and security are in place. .. todo:: - Describe ``Integrity checks options.``. - -Edit the workflow -~~~~~~~~~~~~~~~~~ -#. You have an option to select the custom workflow or to choose the predefined set of operations. -#. Drag and drop steps of workflow to change their order, add or remove steps. Description of each step is available in the pop-up window. - -.. image:: ../images/edit_workflow.gif - -View features -~~~~~~~~~~~~~ -- View and verify the workflow steps and input files with ``View | Workflow``. - -.. image:: ../images/view_workflow.png - -- The explorer panes can be used to filter the table views with ``View | Injections or Transitions``. Click on the checkbox under plot or table to include or exclude the injection or tansition from the view. - -.. image:: ../images/view_injs_trans.gif - -- Changes to any of the input files can be made by reloading a modified .csv version of the file with ``File | Import File``. -- Run the workflow with ``Actions | Run workflow``. Verify or change the data input/output directories before running the workflow. - -.. image:: ../images/run_workflow.png - -- The status of the workflow can be monitored with ``View | Info``. - -.. image:: ../images/SmartPeakGUIInfo.png - -- Alternatively, a more detailed status can be obtained with ``View | Log`` which will display the most recent SmartPeak log information. - -.. image:: ../images/SmartPeakGUILog.png - -- After the workflow has finished, the results can be viewed in a tabular form as a large data table with ``View | features (table)``. The feature metavalues shown can be added or removed with ``View | Features`` and clicking on the checkboxes under plot or table. For performance reasons, the amount of data that one can view is limited to 5000 entries. - -- The results can be viewed in a graphical form as a line plot or as a heatmap with ``View | features (line)``. - -.. image:: ../images/SmartPeakGUIFeatureLinePlot.png - -or ``View | features (heatmap)`` - -.. image:: ../images/SmartPeakGUIFeatureHeatmap.png - -- The underlying data can also be displayed as a table matrix with ``View | features (matrix)``. Samples, transitions, or feature metavalues can be included or excluded from any of the views using the explorer panes. - -.. image:: ../images/SmartPeakGUIFeatureMatrix.png - -- The results of calibration curve fitting can be inspected with ``View | Workflow settings | Quant Methods``. - -.. image:: ../images/SmartPeakGUIQuantMethod.png - -- A detailed look at the calibration fitted model and selected points for the model can be seen with ``View | Calibrators``. - -.. image:: ../images/SmartPeakGUICalibrators.png - -- For debugging problematic peaks, the raw chromatographic data and the picked and selected peaks can be viewed graphically with ``View | Chromatograms``. For performance reasons, the amount of data that one can view is limited to 9000 points. - -.. image:: ../images/view_chromatogram.gif - - -Export report -~~~~~~~~~~~~~ -You can export the report with ``Actions | Report``. In the pop-up window select the information you want to include in the report, e.g. ``Sample types`` and ``Metadata``. - -.. image:: ../images/export_report.gif - -The report is saved in the same location as the ``sequence.csv`` file. + Describe the functionality of the SmartPeak Server. .. todo:: - Explain the difference in options: ``Create FeatureDB.csv`` and ``Create PivotTable.csv``. + Describe how to use the SmartPeak Server. -.. end_smartpeak_gui_usage \ No newline at end of file +.. warning:: + SmartPeak Server is currently experimental! \ No newline at end of file From fee8908f2abf5b85920b5a8f12fa323813109045 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 16:21:17 -0800 Subject: [PATCH 04/44] wip: revising and expanding features --- docs/start/features.rst | 94 ++++++++++++++++++++++++++++++++++++++++- docs/start/start.rst | 2 +- 2 files changed, 93 insertions(+), 3 deletions(-) diff --git a/docs/start/features.rst b/docs/start/features.rst index 552b8a7ad..ff22809d3 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -1,13 +1,103 @@ SmartPeak Features ============================================================================= -Select features from dilutions preference +Audit trail ----------------------------------------------------------------------------- Usage ~~~~~ -Once workflow has been run, we sometimes know that we will have more interresting features to analyse compared to others depending on the dilution factor of the corresponding sample that produced this feature for a specific component. +.. todo:: + Describe the usage. + +Example +~~~~~~~ + +.. todo:: + Provide an example. + +Modify existing or create new data process workflows +----------------------------------------------------------------------------- + +Usage +~~~~~ + +.. todo:: + Describe the usage. + +Example +~~~~~~~ + +.. todo:: + Provide an example. + +Optimize workflow step algorithm parameters +----------------------------------------------------------------------------- + +Usage +~~~~~ + +.. todo:: + Describe the usage. + +Example +~~~~~~~ + +.. todo:: + Provide an example. + +Debug feature picking, selection, and filtering (and acquisition methods) +----------------------------------------------------------------------------- + +Usage +~~~~~ + +.. todo:: + Describe the usage. + +Example +~~~~~~~ + +.. todo:: + Provide an example. + +Optimize calibration curves and quantitation methods +----------------------------------------------------------------------------- + +Usage +~~~~~ + +.. todo:: + Describe the usage. + +Example +~~~~~~~ + +.. todo:: + Provide an example. + +Enable automated QC/QA of workflows +----------------------------------------------------------------------------- + +Usage +~~~~~ + +.. todo:: + Describe the usage. + +Example +~~~~~~~ + +.. todo:: + Provide an example. + +Select features from the "best" dilution +----------------------------------------------------------------------------- + +Usage +~~~~~ + +Once workflow has been run, we sometimes know that we will have more interesting features to analyse compared to others depending on the dilution factor of the corresponding sample that produced this feature for a specific component. SmartPeak allows to specify this selection as a step of the ``MERGE_INJECTIONS`` workflow step using the ``select_preferred_dilution`` parameter (false by default). diff --git a/docs/start/start.rst b/docs/start/start.rst index 46e9e3baf..85cecf937 100644 --- a/docs/start/start.rst +++ b/docs/start/start.rst @@ -17,4 +17,4 @@ The best way to start with SmartPeak is to get familiar with following pages: * :doc:`../guide/install`. -* :doc:`../guide/guistart`. +* :doc:`../guide/gui`. From 5f9d7a74945d82e433c665ae649cfaafce66eed7 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 16:22:20 -0800 Subject: [PATCH 05/44] fix: updated version for installation instructions --- docs/guide/install.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/guide/install.rst b/docs/guide/install.rst index 05d8f3fc9..4e1ed8779 100644 --- a/docs/guide/install.rst +++ b/docs/guide/install.rst @@ -9,17 +9,17 @@ Example on Ubuntu .. code-block:: bash - wget https://github.com/AutoFlowResearch/SmartPeak/releases/download/v1.2.0/SmartPeak-1.2.0-Linux.deb - sudo dpkg -i SmartPeak-1.2.0-Linux.deb + wget https://github.com/AutoFlowResearch/SmartPeak/releases/download/v1.26.0/SmartPeak-1.26.0-Linux.deb + sudo dpkg -i SmartPeak-1.26.0-Linux.deb sudo apt-get install -f -User can also use GUI by double clicking on SmartPeak-1.2.0-Linux.deb icon and requesting installation through Ubuntu Software. +User can also use GUI by double clicking on SmartPeak-1.26.0-Linux.deb icon and requesting installation through Ubuntu Software. Example on Windows ------------------ -Download latest release for windows, e.g. ``SmartPeak-1.2.0-win64.exe`` and double click on the icon. +Download latest release for windows, e.g. ``SmartPeak-1.26.0-win64.exe`` and double click on the icon. The wizard will guide you through the installation process. A warning from Windows Defender SmartScreen may appear. From 08ac46694143c147e46a3390090ba4481c6bfd2a Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 16:24:03 -0800 Subject: [PATCH 06/44] wip: revising and expanding features --- docs/start/features.rst | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/docs/start/features.rst b/docs/start/features.rst index ff22809d3..509fe820f 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -19,6 +19,21 @@ Example Modify existing or create new data process workflows ----------------------------------------------------------------------------- +Creating, saving, and loading sessions +----------------------------------------------------------------------------- + +Usage +~~~~~ + +.. todo:: + Describe the usage. + +Example +~~~~~~~ + +.. todo:: + Provide an example. + Usage ~~~~~ From 9e48fd68a590f3db7ef0b2813d16d27a4942a448 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 16:39:28 -0800 Subject: [PATCH 07/44] fix/feat: update faqs --- docs/faq.rst | 301 ++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 296 insertions(+), 5 deletions(-) diff --git a/docs/faq.rst b/docs/faq.rst index 9dbcf8896..b902d2d9e 100644 --- a/docs/faq.rst +++ b/docs/faq.rst @@ -3,9 +3,300 @@ FAQ This is a list of Frequently Asked Questions about SmartPeak. Feel free to suggest new entries! -**SmartPeak is slowing down the computation in time.** - If SmartPeak seems to be taking more and more time for processing another data samples, it is most likely due to RAM issues. - At the end of the computation workflow add ``CLEAR_DATA`` step, which clears the memory and enables its better utilization. +.. _sample-types -**Where is the log file stored?** - Please visit :ref:`logs`. +What types of experiments does SmartPeak support? +------------------------------------------------- + +.. todo:: + Describe the different types of segmented sequences in SmartPeak. + +.. list-table:: + :widths: 25 75 + :header-rows: 1 + + * - Type + - Description + * - Unknown + - todo + * - Standard + - todo + * - QC + - todo + * - Blank + - todo + * - Double Blank + - todo + * - Solvent + - todo + * - Unrecognized + - todo + +.. _workflow-commands: + +What are the different types of data processing workflows that SmartPeak supports? +---------------------------------------------------------------------------------- + +Raw Data Methods +~~~~~~~~~~~~~~~~ + +.. list-table:: + :widths: 25 75 + :header-rows: 1 + + * - Type + - Description + * - LOAD_RAW_DATA + - Read in raw data mzML file from disk. + * - LOAD_FEATURES + - Read in the features from disk. + * - PICK_MRM_FEATURES + - Run the peak picking algorithm for SRMs/MRMs. + * - FILTER_FEATURES + - Filter transitions and transitions groups based on a user defined criteria. + * - SELECT_FEATURES + - Run the peak selection/alignment algorithm. + * - VALIDATE_FEATURES + - Compare selected features to a reference data set. + * - QUANTIFY_FEATURES + - Apply a calibration model defined in quantitationMethods to each transition. + * - CHECK_FEATURES + - Flag and score transitions and transition groups based on a user defined criteria. + * - STORE_FEATURES + - Write the features to disk. + * - MAP_CHROMATOGRAMS + - Map chromatograms to the loaded set of transitions. + * - ZERO_CHROMATOGRAM_BASELINE + - Normalize the lowest chromatogram intensity to zero. + * - EXTRACT_CHROMATOGRAM_WINDOWS + - Extract out specified chromatogram windows using the componentFeatureFilters. + * - FIT_FEATURES_EMG + - Reconstruct a peak from available data points. + * - FILTER_FEATURES_RSDS + - Filter transitions and transitions groups based on a user defined criteria. + * - CHECK_FEATURES_RSDS + - Flag and score transitions and transition groups based on a user defined criteria. + * - FILTER_FEATURES_BACKGROUND_INTERFERENCES + - Filter transitions and transitions groups based on a user defined criteria. + * - CHECK_FEATURES_BACKGROUND_INTERFERENCES + - Flag and score transitions and transition groups based on a user defined criteria. + * - EXTRACT_SPECTRA_WINDOWS + - Extract out specified spectra windows based on the user parameters. + * - MERGE_SPECTRA + - Merge all spectra along the time axis. + * - PICK_2D_FEATURES + - Run the peak picking algorithm for MS1 spectra. + * - PICK_3D_FEATURES + - Pick 3D Features. + * - SEARCH_ACCURATE_MASS + - Run the accurate mass search algorithm. + * - MERGE_FEATURES + - Create merged features from accurate mass search results. + * - LOAD_ANNOTATIONS + - Read in the annotations from disk. + * - STORE_ANNOTATIONS + - Write the annotations to disk. + * - CLEAR_DATA + - Clear raw and processed data. + * - STORE_RAW_DATA + - Store the processed raw data mzML file to disk. + * - CALCULATE_MDVS + - Calculate MDVs. + * - ISOTOPIC_CORRECTIONS + - Perform Isotopic Corrections. + * - CALCULATE_MDV_ISOTOPIC_PURITIES + - Calculate MDV Isotopic Purities. + * - CALCULATE_MDV_ACCURACIES + - Compare MDVs to Theoretical. + + +Sequence Segment Methods +~~~~~~~~~~~~~~~~~~~~~~~~ + +.. list-table:: + :widths: 25 75 + :header-rows: 1 + + * - Type + - Description + * - CALCULATE_CALIBRATION + - Determine the optimal relationship between known sample concentration and measured intensity. + * - STORE_QUANTITATION_METHODS + - Write each transitions calibration model to disk for later use. + * - LOAD_QUANTITATION_METHODS + - Load each transitions calibration model defined in quantitationMethods from disk. + * - ESTIMATE_FEATURE_FILTER_VALUES + - Estimate default FeatureQC parameter values for the feature filters from Standard and QC samples. + * - ESTIMATE_FEATURE_QC_VALUES + - Estimate default FeatureQC parameter values for the feature QCs from Standard and QC samples. + * - TRANSFER_LOQ_TO_FEATURE_FILTERS + - Transfer the upper (u)/lower (l) limits of quantitation (LOQ) values from the quantitation methods to the calculated concentration bounds of the feature filters. + * - TRANSFER_LOQ_TO_FEATURE_QCS + - Transfer the upper (u)/lower (l) limits of quantitation (LOQ) values from the quantitation methods to the calculated concentration bounds of the feature filters. + * - ESTIMATE_FEATURE_RSDS + - Estimate the %RSD for component and component group feature filter attributes from pooled QC samples. + * - ESTIMATE_FEATURE_BACKGROUND_INTERFERENCES + - Estimate the %BackgroundInterferences for component and component group feature filter ion intensity attributes from Blank samples. + * - STORE_FEATURE_FILTERS + - Store the component and component group filters to disk. + * - LOAD_FEATURE_FILTERS + - Load the component and component group filters from file. + * - STORE_FEATURE_QCS + - Store the component and component group QCs to disk. + * - LOAD_FEATURE_QCS + - Load the component and component group QCs from file. + * - STORE_FEATURE_RSD_FILTERS + - Store the component and component group percent RSD filters to disk. + * - LOAD_FEATURE_RSD_FILTERS + - Load the component and component group percent RSD filters from file. + * - STORE_FEATURE_RSD_QCS + - Store the component and component group percent RSD QCs to disk. + * - LOAD_FEATURE_RSD_QCS + - Load the component and component group percent RSD QCs from file. + * - STORE_FEATURE_BACKGROUND_FILTERS + - Store the component and component group percent Background Interference filters to disk. + * - LOAD_FEATURE_BACKGROUND_FILTERS + - Load the component and component group percent Background Interference filters from file. + * - STORE_FEATURE_BACKGROUND_QCS + - Store the component and component group percent Background Interference QCs to disk. + * - LOAD_FEATURE_BACKGROUND_QCS + - Load the component and component group percent Background Interference QCs from file. + * - STORE_FEATURE_RSD_ESTIMATIONS + - Store the component and component group percent RSD estimations to disk. + * - LOAD_FEATURE_RSD_ESTIMATIONS + - Load the component and component group percent RSD estimations from file. + * - STORE_FEATURE_BACKGROUND_ESTIMATIONS + - Store the component and component group percent Background Interference estimations to disk. + * - LOAD_FEATURE_BACKGROUND_ESTIMATIONS + - Load the component and component group percent Background Interference estimations from file. + + +Sample Group Methods +~~~~~~~~~~~~~~~~~~~~ + +.. list-table:: + :widths: 25 75 + :header-rows: 1 + + * - Type + - Description + * - MERGE_INJECTIONS + - Merge multiple injections of the same sample. + * - LOAD_FEATURES_SAMPLE_GROUP + - Load the features for the sample group. + * - STORE_FEATURES_SAMPLE_GROUP + - Store the features for the sample group. + +.. _metadata: + +What types of feature metadata does SmartPeak record? +----------------------------------------------------- + +.. list-table:: + :widths: 25 75 + :header-rows: 1 + + * - Type + - Description + * - asymmetry_factor + - todo + * - baseline_delta_2_height + - todo + * - calculated_concentration + - todo + * - logSN + - todo + * - peak_apex_int + - todo + * - peak_area + - todo + * - points_across_baseline + - todo + * - points_across_half_height + - todo + * - QC_transition_pass + - todo + * - QC_transition_message + - todo + * - QC_transition_score + - todo + * - QC_transition_group_pass + - todo + * - QC_transition_group_message + - todo + * - QC_transition_group_score + - todo + * - tailing_factor + - todo + * - total_width + - todo + * - width_at_50 + - todo + * - RT + - todo + * - leftWidth + - todo + * - rightWidth + - todo + * - scan_polarity + - todo + * - description + - todo + * - modifications + - todo + * - chemical_formula + - todo + * - mz + - todo + * - charge + - todo + * - mz_error_ppm + - todo + * - mz_error_Da + - todo + * - average_accuracy + - todo + * - absolute_difference + - todo + +.. _integrity-checks: + +What do the integrity checks do? +-------------------------------- + +.. list-table:: + :widths: 25 75 + :header-rows: 1 + + * - Type + - Description + * - SAMPLE + - todo + * - COMP + - todo + * - COMP_GROUP + - todo + * - IS + - todo + +.. _clear-data: + +SmartPeak is slowing down the computation in time. +-------------------------------------------------- + +If SmartPeak seems to be taking more and more time for processing another data samples, it is most likely due to RAM issues. +At the end of the computation workflow add ``CLEAR_DATA`` step, which clears the memory and enables its better utilization. + +.. _log-file: + +Where is the log file stored? +----------------------------- + +Please visit :ref:`logs`. + +.. _issues: + +My question is not listed here. Where can I contact the developers? +------------------------------------------------------------------- + +SmartPeak is an open-source project that values feedback from the community. Please feel free to notify us of any bugs, request any features, or ask any questions by filing an Issue as https://github.com/AutoFlowResearch/SmartPeak/issues. From 82d0c70231f3a010861fce2738ef909703527ad2 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 16:40:46 -0800 Subject: [PATCH 08/44] fix: removed paramters now that it is redundant with the faqs --- docs/about/parameters.rst | 279 -------------------------------------- docs/index.rst | 1 - 2 files changed, 280 deletions(-) delete mode 100644 docs/about/parameters.rst diff --git a/docs/about/parameters.rst b/docs/about/parameters.rst deleted file mode 100644 index 270c28f79..000000000 --- a/docs/about/parameters.rst +++ /dev/null @@ -1,279 +0,0 @@ -SmartPeak Parameters -==================== - -This page describes SmartPeak parameters, options and names. - -.. _sample-types: - -Sample Types ------------- - -.. list-table:: - :widths: 25 75 - :header-rows: 1 - - * - Type - - Description - * - Unknown - - todo - * - Standard - - todo - * - QC - - todo - * - Blank - - todo - * - Double Blank - - todo - * - Solvent - - todo - * - Unrecognized - - todo - -.. _metadata: - -Metadata --------- - -.. list-table:: - :widths: 25 75 - :header-rows: 1 - - * - Type - - Description - * - asymmetry_factor - - todo - * - baseline_delta_2_height - - todo - * - calculated_concentration - - todo - * - logSN - - todo - * - peak_apex_int - - todo - * - peak_area - - todo - * - points_across_baseline - - todo - * - points_across_half_height - - todo - * - QC_transition_pass - - todo - * - QC_transition_message - - todo - * - QC_transition_score - - todo - * - QC_transition_group_pass - - todo - * - QC_transition_group_message - - todo - * - QC_transition_group_score - - todo - * - tailing_factor - - todo - * - total_width - - todo - * - width_at_50 - - todo - * - RT - - todo - * - leftWidth - - todo - * - rightWidth - - todo - * - scan_polarity - - todo - * - description - - todo - * - modifications - - todo - * - chemical_formula - - todo - * - mz - - todo - * - charge - - todo - * - mz_error_ppm - - todo - * - mz_error_Da - - todo - * - average_accuracy - - todo - * - absolute_difference - - todo - -.. _workflow-commands: - -Workflow Commands ------------------ - -Raw Data Methods -~~~~~~~~~~~~~~~~ - -.. list-table:: - :widths: 25 75 - :header-rows: 1 - - * - Type - - Description - * - LOAD_RAW_DATA - - Read in raw data mzML file from disk. - * - LOAD_FEATURES - - Read in the features from disk. - * - PICK_MRM_FEATURES - - Run the peak picking algorithm for SRMs/MRMs. - * - FILTER_FEATURES - - Filter transitions and transitions groups based on a user defined criteria. - * - SELECT_FEATURES - - Run the peak selection/alignment algorithm. - * - VALIDATE_FEATURES - - Compare selected features to a reference data set. - * - QUANTIFY_FEATURES - - Apply a calibration model defined in quantitationMethods to each transition. - * - CHECK_FEATURES - - Flag and score transitions and transition groups based on a user defined criteria. - * - STORE_FEATURES - - Write the features to disk. - * - MAP_CHROMATOGRAMS - - Map chromatograms to the loaded set of transitions. - * - ZERO_CHROMATOGRAM_BASELINE - - Normalize the lowest chromatogram intensity to zero. - * - EXTRACT_CHROMATOGRAM_WINDOWS - - Extract out specified chromatogram windows using the componentFeatureFilters. - * - FIT_FEATURES_EMG - - Reconstruct a peak from available data points. - * - FILTER_FEATURES_RSDS - - Filter transitions and transitions groups based on a user defined criteria. - * - CHECK_FEATURES_RSDS - - Flag and score transitions and transition groups based on a user defined criteria. - * - FILTER_FEATURES_BACKGROUND_INTERFERENCES - - Filter transitions and transitions groups based on a user defined criteria. - * - CHECK_FEATURES_BACKGROUND_INTERFERENCES - - Flag and score transitions and transition groups based on a user defined criteria. - * - EXTRACT_SPECTRA_WINDOWS - - Extract out specified spectra windows based on the user parameters. - * - MERGE_SPECTRA - - Merge all spectra along the time axis. - * - PICK_2D_FEATURES - - Run the peak picking algorithm for MS1 spectra. - * - PICK_3D_FEATURES - - Pick 3D Features. - * - SEARCH_ACCURATE_MASS - - Run the accurate mass search algorithm. - * - MERGE_FEATURES - - Create merged features from accurate mass search results. - * - LOAD_ANNOTATIONS - - Read in the annotations from disk. - * - STORE_ANNOTATIONS - - Write the annotations to disk. - * - CLEAR_DATA - - Clear raw and processed data. - * - STORE_RAW_DATA - - Store the processed raw data mzML file to disk. - * - CALCULATE_MDVS - - Calculate MDVs. - * - ISOTOPIC_CORRECTIONS - - Perform Isotopic Corrections. - * - CALCULATE_MDV_ISOTOPIC_PURITIES - - Calculate MDV Isotopic Purities. - * - CALCULATE_MDV_ACCURACIES - - Compare MDVs to Theoretical. - - -Sequence Segment Methods -~~~~~~~~~~~~~~~~~~~~~~~~ - -.. list-table:: - :widths: 25 75 - :header-rows: 1 - - * - Type - - Description - * - CALCULATE_CALIBRATION - - Determine the optimal relationship between known sample concentration and measured intensity. - * - STORE_QUANTITATION_METHODS - - Write each transitions calibration model to disk for later use. - * - LOAD_QUANTITATION_METHODS - - Load each transitions calibration model defined in quantitationMethods from disk. - * - ESTIMATE_FEATURE_FILTER_VALUES - - Estimate default FeatureQC parameter values for the feature filters from Standard and QC samples. - * - ESTIMATE_FEATURE_QC_VALUES - - Estimate default FeatureQC parameter values for the feature QCs from Standard and QC samples. - * - TRANSFER_LOQ_TO_FEATURE_FILTERS - - Transfer the upper (u)/lower (l) limits of quantitation (LOQ) values from the quantitation methods to the calculated concentration bounds of the feature filters. - * - TRANSFER_LOQ_TO_FEATURE_QCS - - Transfer the upper (u)/lower (l) limits of quantitation (LOQ) values from the quantitation methods to the calculated concentration bounds of the feature filters. - * - ESTIMATE_FEATURE_RSDS - - Estimate the %RSD for component and component group feature filter attributes from pooled QC samples. - * - ESTIMATE_FEATURE_BACKGROUND_INTERFERENCES - - Estimate the %BackgroundInterferences for component and component group feature filter ion intensity attributes from Blank samples. - * - STORE_FEATURE_FILTERS - - Store the component and component group filters to disk. - * - LOAD_FEATURE_FILTERS - - Load the component and component group filters from file. - * - STORE_FEATURE_QCS - - Store the component and component group QCs to disk. - * - LOAD_FEATURE_QCS - - Load the component and component group QCs from file. - * - STORE_FEATURE_RSD_FILTERS - - Store the component and component group percent RSD filters to disk. - * - LOAD_FEATURE_RSD_FILTERS - - Load the component and component group percent RSD filters from file. - * - STORE_FEATURE_RSD_QCS - - Store the component and component group percent RSD QCs to disk. - * - LOAD_FEATURE_RSD_QCS - - Load the component and component group percent RSD QCs from file. - * - STORE_FEATURE_BACKGROUND_FILTERS - - Store the component and component group percent Background Interference filters to disk. - * - LOAD_FEATURE_BACKGROUND_FILTERS - - Load the component and component group percent Background Interference filters from file. - * - STORE_FEATURE_BACKGROUND_QCS - - Store the component and component group percent Background Interference QCs to disk. - * - LOAD_FEATURE_BACKGROUND_QCS - - Load the component and component group percent Background Interference QCs from file. - * - STORE_FEATURE_RSD_ESTIMATIONS - - Store the component and component group percent RSD estimations to disk. - * - LOAD_FEATURE_RSD_ESTIMATIONS - - Load the component and component group percent RSD estimations from file. - * - STORE_FEATURE_BACKGROUND_ESTIMATIONS - - Store the component and component group percent Background Interference estimations to disk. - * - LOAD_FEATURE_BACKGROUND_ESTIMATIONS - - Load the component and component group percent Background Interference estimations from file. - - -Sample Group Methods -~~~~~~~~~~~~~~~~~~~~ - -.. list-table:: - :widths: 25 75 - :header-rows: 1 - - * - Type - - Description - * - MERGE_INJECTIONS - - Merge multiple injections of the same sample. - * - LOAD_FEATURES_SAMPLE_GROUP - - Load the features for the sample group. - * - STORE_FEATURES_SAMPLE_GROUP - - Store the features for the sample group. - - -.. _integrity-checks: - -Integrity Checks ----------------- - -.. list-table:: - :widths: 25 75 - :header-rows: 1 - - * - Type - - Description - * - SAMPLE - - todo - * - COMP - - todo - * - COMP_GROUP - - todo - * - IS - - todo - \ No newline at end of file diff --git a/docs/index.rst b/docs/index.rst index 90aa49ceb..30ff0b8db 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -27,7 +27,6 @@ SmartPeak :maxdepth: 1 about/contribute - about/parameters about/developer api/library_root about/roadmap From ba3cf9133f86114b7ecb63e6ec400f8daf19c52c Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 22:29:46 -0800 Subject: [PATCH 09/44] feat: updated FAQ section --- docs/faq.rst | 100 +++++++++++++++++++++++++++++++++++++++++++-------- 1 file changed, 85 insertions(+), 15 deletions(-) diff --git a/docs/faq.rst b/docs/faq.rst index b902d2d9e..3936e5a8e 100644 --- a/docs/faq.rst +++ b/docs/faq.rst @@ -1,15 +1,77 @@ FAQ === -This is a list of Frequently Asked Questions about SmartPeak. Feel free to suggest new entries! +This is a list of Frequently Asked Questions about SmartPeak. .. _sample-types What types of experiments does SmartPeak support? ------------------------------------------------- -.. todo:: - Describe the different types of segmented sequences in SmartPeak. +SmartPeak supports various types of analytical chemistry experimental designs. The experimental designs are specified in the sequence file by the ordering and grouping of sample types. An example of a sequence for a bracketed experimental design common to targeted quantification experiments is provided below. + +Bracketed sequence +~~~~~~~~~~~~~~~~~~ + +.. list-table:: + :widths: 25 75 + :header-rows: 1 + + * - sample_name + - sample_type + - sample_group_name + - sequence_segment + * - blank-1 + - Blank + - blank-1 + - segment-1 + * - standard-1-low + - Standard + - standard-1 + - segment-1 + * - standard-1-medium + - Standard + - standard-1 + - segment-1 + * - standard-1-high + - Standard + - standard-1 + - segment-1 + * - sample-1-rep-1 + - Unknown + - sample-1 + - segment-1 + * - sample-1-rep-2 + - Unknown + - sample-1 + - segment-1 + * - sample-1-rep-3 + - Unknown + - sample-1 + - segment-1 + * - blank-1 + - Blank + - blank-1 + - segment-1 + * - standard-2-low + - Standard + - standard-2 + - segment-1 + * - standard-medium + - Standard + - standard-2 + - segment-1 + * - standard-2-high + - Standard + - standard-1 + - segment-1 + +All Blank, QC, Standard, and Unknown sample types that are a part of the same `sequence segment` are processed together. This means that e.g., `background estimation`, `QC variance calculations`, and `quantitation method calculations` are calculated based off of the samples that are in the same `sequence segment` and applied to the samples in the same `sequence segment`. + +The different sample types that can be specified by the user are given below. + +Sample types +~~~~~~~~~~~~ .. list-table:: :widths: 25 75 @@ -18,25 +80,27 @@ What types of experiments does SmartPeak support? * - Type - Description * - Unknown - - todo + - Normal samples of unknown concentration * - Standard - - todo + - Samples of known concentration. These samples are used for the creation of the calibration curve. * - QC - - todo + - Quality Controls. SmartPeak supports two types of quality control samples: 1) analytical controls and 2) process controls. Analytical controls are samples of known concentration are used to check the accuracy of the calibration curve but do not influence its actual construction. Process controls are a mix of biological replicates that are representative of the dataset and that are injected at standard intervals to estimate the variance given in the same matrix during the run. * - Blank - - todo + - These are generally samples containing the internal standard compounds, if used, but no analytes, and which have been through the normal sample preparation procedure. * - Double Blank - - todo + - These are samples with neither internal standards nor analytes. * - Solvent - - todo + - These are double blanks that have not been through the normal sample work-up procedure. * - Unrecognized - - todo + - User specified sample type that is not recognized by SmartPeak. .. _workflow-commands: What are the different types of data processing workflows that SmartPeak supports? ---------------------------------------------------------------------------------- +SmartPeak supports data processing workflows for quantitation, phenotyping, and discovery analytical chemistry applications. Specifically, single reaction monitoring (SRM), single ion monitoring (SIM), full scan, data-dependent acquisition with product ion scans based off of SRM or full scan survey scans, and data-dependent acquisition (e.g., SWATH) with or without liquid or gas chromatography are supported. High performance liquid chromatography (HPLC) with refractive index (RI) or ultra violet (UV) detection are also supported. Data processing preset workflow for each of the supported workflows are available in SmartPeak. The preset workflows can be customized by the user and saved for later re-use. The available workflow steps are listed below. + Raw Data Methods ~~~~~~~~~~~~~~~~ @@ -170,7 +234,6 @@ Sequence Segment Methods * - LOAD_FEATURE_BACKGROUND_ESTIMATIONS - Load the component and component group percent Background Interference estimations from file. - Sample Group Methods ~~~~~~~~~~~~~~~~~~~~ @@ -192,6 +255,11 @@ Sample Group Methods What types of feature metadata does SmartPeak record? ----------------------------------------------------- +Various feature metadata is calculated and recorded during workflow execution, and made available for viewing and reporting after workflow execution. + +Feature metadata +~~~~~~~~~~~~~~~~ + .. list-table:: :widths: 25 75 :header-rows: 1 @@ -264,6 +332,8 @@ What types of feature metadata does SmartPeak record? What do the integrity checks do? -------------------------------- +The integrity checks allow the user to check that the input files are consistent prior to executing a workflow. + .. list-table:: :widths: 25 75 :header-rows: 1 @@ -271,13 +341,13 @@ What do the integrity checks do? * - Type - Description * - SAMPLE - - todo + - Are sample names consistent between the Sequence and StandardsConcentrations files? * - COMP - - todo + - Are the component_names consistent between the Transitions, QuantitationMethods, StandardsConcentrations, FeatureFilters, and FeatureQCs files? * - COMP_GROUP - - todo + - Are the component_group_names consistent between the Transitions, FeatureFilters, and FeatureQCs files? * - IS - - todo + - Is the same internal standard (IS) specified for the same component in the QuantitationMethods and StandardsConcentrations files? .. _clear-data: From 32601fa3600a6b1c223124fd8ea078759a232301 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 19 Dec 2022 22:35:57 -0800 Subject: [PATCH 10/44] fix: small changes to start and server pages --- docs/faq.rst | 7 ++++++- docs/guide/server.rst | 5 ++++- docs/start/start.rst | 4 +++- 3 files changed, 13 insertions(+), 3 deletions(-) diff --git a/docs/faq.rst b/docs/faq.rst index 3936e5a8e..91435deff 100644 --- a/docs/faq.rst +++ b/docs/faq.rst @@ -8,7 +8,12 @@ This is a list of Frequently Asked Questions about SmartPeak. What types of experiments does SmartPeak support? ------------------------------------------------- -SmartPeak supports various types of analytical chemistry experimental designs. The experimental designs are specified in the sequence file by the ordering and grouping of sample types. An example of a sequence for a bracketed experimental design common to targeted quantification experiments is provided below. +SmartPeak supports various types of analytical chemistry experimental designs. The experimental designs are specified in the sequence file by the ordering and grouping of sample types. + +.. todo:: + Images for different experimental designs. + +An example of a sequence for a bracketed experimental design common to targeted quantification experiments is provided below. Bracketed sequence ~~~~~~~~~~~~~~~~~~ diff --git a/docs/guide/server.rst b/docs/guide/server.rst index 214e37540..da9aef361 100644 --- a/docs/guide/server.rst +++ b/docs/guide/server.rst @@ -9,7 +9,10 @@ This page describes the remote server for scaling SmartPeak to large and computa Describe the functionality of the SmartPeak Server. .. todo:: - Describe how to use the SmartPeak Server. + Describe how to set-up the SmartPeak Server as an IT administrator. + +.. todo:: + Describe how to connect to the SmartPeak Server as a user. .. warning:: SmartPeak Server is currently experimental! \ No newline at end of file diff --git a/docs/start/start.rst b/docs/start/start.rst index 85cecf937..1b2f1ae65 100644 --- a/docs/start/start.rst +++ b/docs/start/start.rst @@ -13,8 +13,10 @@ Download SmartPeak from `GitHub Date: Tue, 20 Dec 2022 12:54:36 -0800 Subject: [PATCH 11/44] feat: added images and descriptions to missing FAQ sections --- docs/faq.rst | 87 ++++++++++++++++++++++------------ images/MassSpecSchemas-01.png | Bin 0 -> 152692 bytes 2 files changed, 56 insertions(+), 31 deletions(-) create mode 100644 images/MassSpecSchemas-01.png diff --git a/docs/faq.rst b/docs/faq.rst index 91435deff..88dbce01a 100644 --- a/docs/faq.rst +++ b/docs/faq.rst @@ -10,8 +10,7 @@ What types of experiments does SmartPeak support? SmartPeak supports various types of analytical chemistry experimental designs. The experimental designs are specified in the sequence file by the ordering and grouping of sample types. -.. todo:: - Images for different experimental designs. +.. image:: ../images/MassSpecSchemas-01.png An example of a sequence for a bracketed experimental design common to targeted quantification experiments is provided below. @@ -271,62 +270,88 @@ Feature metadata * - Type - Description + * - tailing_factor + - The tailing factor is a measure of peak tailing. + It is defined as the distance from the front slope of the peak to the back slope + divided by twice the distance from the center line of the peak to the front slope, + with all measurements made at 5% of the maximum peak height. + tailing_factor = Tf = W0.05/2a + where W0.05 is peak width at 5% max peak height + a = min width to peak maximum at 5% max peak height + b = max width to peak maximum at 5% max peak height + 0.9 < Tf < 1.2 + front Tf < 0.9 + tailing Tf > 1.2 + * - slope_of_baseline + - The slope of the baseline is a measure of slope change. + It is approximated as the difference in baselines between the peak start and peak end. + * - Convex hull + - The peak's hull points * - asymmetry_factor - - todo + - The asymmetry factor is a measure of peak tailing. + * - asymmetry_factor + - The asymmetry factor is a measure of peak tailing. + * - asymmetry_factor + - The asymmetry factor is a measure of peak tailing. + It is defined as the distance from the center line of the peak to the back slope + divided by the distance from the center line of the peak to the front slope, + with all measurements made at 10% of the maximum peak height. + asymmetry_factor = As = b/a + where a is min width to peak maximum at 10% max peak height + b is max width to peak maximum at 10% max peak height * - baseline_delta_2_height - - todo + - The change in baseline divided by the height is + a way of comparing the influence of the change of baseline on the peak height. * - calculated_concentration - - todo + - The absolute concentration of the component determined by applying a quantitation method to transform the measured peak area or height to concentration. * - logSN - - todo + - Log10 of the signal to noise ratio. * - peak_apex_int - - todo + - The peak's highest intensity * - peak_area - - todo + - The peak's computed area * - points_across_baseline - - todo + - The number of points across the baseline. * - points_across_half_height - - todo + - The number of points across half the peak's height. * - QC_transition_pass - - todo + - True or False depending on whether the transition passed the user defined QC metrics. * - QC_transition_message - - todo + - The failing transition QC metrics. * - QC_transition_score - - todo + - The total score of all passing transition QC metrics * - QC_transition_group_pass - - todo + - True or False depending on whether the transition group passed the user defined QC metrics. * - QC_transition_group_message - - todo + - The failing transition group QC metrics. * - QC_transition_group_score - - todo - * - tailing_factor - - todo + - The total score of all passing transition group QC metrics * - total_width - - todo + - The peak's total width. * - width_at_50 - - todo + - The width of the peak at 50% the peak's height. * - RT - - todo + - The position of the point with highest intensity. * - leftWidth - - todo + - The time or mass to charge of the left end of the peak. * - rightWidth - - todo + - the time or mass to charge of the right end of the peak. * - scan_polarity - - todo + - The polarity of the instrument (i.e., positive or negative for electrospray ionization) * - description - - todo + - The description of the component. * - modifications - - todo + - Adducts that were measured in addition to the component. * - chemical_formula - - todo + - The predicted chemical formula for the component. * - mz - - todo + - The mass to charge ratio. * - charge - - todo + - The charge of the component. * - mz_error_ppm - - todo + - The difference 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20 Dec 2022 12:55:01 -0800 Subject: [PATCH 12/44] feat: added images and descriptions to missing FAQ sections --- docs/faq.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/faq.rst b/docs/faq.rst index 88dbce01a..4a8363a2f 100644 --- a/docs/faq.rst +++ b/docs/faq.rst @@ -61,7 +61,7 @@ Bracketed sequence - Standard - standard-2 - segment-1 - * - standard-medium + * - standard-2-medium - Standard - standard-2 - segment-1 From 00c28e02017457e4b8eed5b13067c28c85d2b9c7 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Tue, 20 Dec 2022 13:19:52 -0800 Subject: [PATCH 13/44] fix: revised select features from best dilution section of features --- docs/start/features.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/start/features.rst b/docs/start/features.rst index 509fe820f..5830c9d9b 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -112,7 +112,8 @@ Select features from the "best" dilution Usage ~~~~~ -Once workflow has been run, we sometimes know that we will have more interesting features to analyse compared to others depending on the dilution factor of the corresponding sample that produced this feature for a specific component. +Due to the orders of magnitude difference between different metabolite, lipid, and protein species concentrations in biological samples, one often needs to run the same sample at different concentrations to capture all of the different species within the limits of detection for the instrument. +After processing each of the different sample dilutions (referred to as dilution_factor in SmartPeak), the user often would like to select a specific dilution that a particular component should be reported because that dilution has been found to provide the best signal to noise ratio for that component. SmartPeak allows to specify this selection as a step of the ``MERGE_INJECTIONS`` workflow step using the ``select_preferred_dilution`` parameter (false by default). From 4c41b5c0b9d6b113699f266ffe1a6addf8b19b09 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Tue, 20 Dec 2022 13:39:06 -0800 Subject: [PATCH 14/44] fix/feat: updated audit trail in features; fixed a couple of bugs found when building the docs --- docs/index.rst | 2 +- docs/{ => start}/faq.rst | 3 +++ docs/start/features.rst | 20 ++++++++++++++------ 3 files changed, 18 insertions(+), 7 deletions(-) rename docs/{ => start}/faq.rst (99%) diff --git a/docs/index.rst b/docs/index.rst index 30ff0b8db..5d542ca98 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -11,7 +11,7 @@ SmartPeak start/start start/features changelog - faq + start/faq .. toctree:: :caption: Step-by-step guides diff --git a/docs/faq.rst b/docs/start/faq.rst similarity index 99% rename from docs/faq.rst rename to docs/start/faq.rst index 4a8363a2f..5bd4e4a3c 100644 --- a/docs/faq.rst +++ b/docs/start/faq.rst @@ -364,6 +364,9 @@ What do the integrity checks do? The integrity checks allow the user to check that the input files are consistent prior to executing a workflow. +Integrity checks +~~~~~~~~~~~~~~~~ + .. list-table:: :widths: 25 75 :header-rows: 1 diff --git a/docs/start/features.rst b/docs/start/features.rst index 5830c9d9b..0b70b52a4 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -7,8 +7,15 @@ Audit trail Usage ~~~~~ -.. todo:: - Describe the usage. +A complete record of all actions and data processing steps invoked by the user is often required in regulated environments. In addition, for debugging, it is useful to have a record of all actions the software has taken. + +SmartPeak records all actions and data processing steps for audit trail and debugging purposes at two levels: 1) an application log :ref:`logs`, and 2) feature log. + +**Application log** +The application log records all actions taken by SmartPeak during a user's session. The log is written to the user's hard drive :ref:`logs` and can also be viewed within the SmartPeak GUI ``view | logs``. Each action or line-item in the log is groups according to message type (e.g., INFO, DEBUG, WARNING, ERROR, etc.). + +**Feature log** +The feature log records all features that were found in a sample along with all changes that were made to each feature during a user's session. Each feature change is time-stamped so that there is complete provenance of any reported generated by SmartPeak. In addition, the feature log enables workflow checkpointing whereby a previously saved feature log for a particular sample can be loaded in a later session so that the user does not need to re-run a previously ran workflow for a sample. Example ~~~~~~~ @@ -19,9 +26,6 @@ Example Modify existing or create new data process workflows ----------------------------------------------------------------------------- -Creating, saving, and loading sessions ------------------------------------------------------------------------------ - Usage ~~~~~ @@ -34,6 +38,10 @@ Example .. todo:: Provide an example. +Creating, saving, and loading sessions +----------------------------------------------------------------------------- + + Usage ~~~~~ @@ -133,7 +141,7 @@ When ``select_preferred_dilution`` is set to true, SmartPeak will look for a fil * - arg-L.arg-L_1.Light - 1 -During the ``MERGE_INJECTIONS`` all components from the features that are listed the file and to which the injection dilution does not correspond to the value set in the select_preferred_dilutions_file will be removed. The ``MERGE_INJECTIONS`` will be then applied as usual. +During the ``MERGE_INJECTIONS`` all components from the features that are listed in the file and to which the injection dilution does not correspond to the value set in the select_preferred_dilutions_file will be removed. The ``MERGE_INJECTIONS`` will be then applied as usual. Example ~~~~~~~ From fbf8e4226900c199cb1a1e0e41969103212694cd Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Tue, 20 Dec 2022 13:43:53 -0800 Subject: [PATCH 15/44] fix: other bugs found after building the docs --- README.rst | 4 ++-- docs/start/features.rst | 2 ++ 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/README.rst b/README.rst index 2f45a46ad..a1f18af7c 100644 --- a/README.rst +++ b/README.rst @@ -24,10 +24,10 @@ SmartPeak is an application that encapsulates advanced algorithms to enable fast SmartPeak provides graphical- and/or command-line-based user input validation, workflow configuration, data visualization and review, logging, and reporting. SmartPeak can be run on multiple operating systems or run on cloud infrastructures. The workflow automates all steps from peak detection and integration over calibration curve optimization, to quality control reporting. -.. end_introduction - .. image:: images/Fig01_SmartPeak_overview.jpg +.. end_introduction + .. role:: bash(code) :language: bash diff --git a/docs/start/features.rst b/docs/start/features.rst index 0b70b52a4..c545ac125 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -1,6 +1,8 @@ SmartPeak Features ============================================================================= +SmartPeak provides a plethora of features for analytical chemistry data processing. An incomplete set of features are described below. + Audit trail ----------------------------------------------------------------------------- From 00d073759b2ec03d878e361eb430850f0fba89c4 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Tue, 20 Dec 2022 13:58:31 -0800 Subject: [PATCH 16/44] feat: updates to features audit trail section --- docs/start/features.rst | 16 +++------------- 1 file changed, 3 insertions(+), 13 deletions(-) diff --git a/docs/start/features.rst b/docs/start/features.rst index c545ac125..3fe7e0df2 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -6,26 +6,17 @@ SmartPeak provides a plethora of features for analytical chemistry data processi Audit trail ----------------------------------------------------------------------------- -Usage -~~~~~ - A complete record of all actions and data processing steps invoked by the user is often required in regulated environments. In addition, for debugging, it is useful to have a record of all actions the software has taken. -SmartPeak records all actions and data processing steps for audit trail and debugging purposes at two levels: 1) an application log :ref:`logs`, and 2) feature log. +SmartPeak records all actions and data processing steps for audit trail and debugging purposes at two levels: 1) an application log, and 2) feature log. **Application log** The application log records all actions taken by SmartPeak during a user's session. The log is written to the user's hard drive :ref:`logs` and can also be viewed within the SmartPeak GUI ``view | logs``. Each action or line-item in the log is groups according to message type (e.g., INFO, DEBUG, WARNING, ERROR, etc.). **Feature log** -The feature log records all features that were found in a sample along with all changes that were made to each feature during a user's session. Each feature change is time-stamped so that there is complete provenance of any reported generated by SmartPeak. In addition, the feature log enables workflow checkpointing whereby a previously saved feature log for a particular sample can be loaded in a later session so that the user does not need to re-run a previously ran workflow for a sample. - -Example -~~~~~~~ +The feature log records all features that were found in a sample along with all changes that were made to each feature during a user's session. Each feature change is `time-stamped` so that there is complete provenance of any reported generated by SmartPeak. In addition, the feature log enables workflow checkpointing whereby a previously saved feature log for a particular sample can be loaded in a later session so that the user does not need to re-run a previously ran workflow for a sample. Feature logs are recorded during the STORE_FEATURES and can be loaded using the LOAD_FEATURES workflow steps. The `used` features can be visualized within the SmartPeak GUI using the various views provided. The pyOpenMS python module can be used for further post processing and analysis of features in python (see https://github.com/AutoFlowResearch/BFAIR for examples). -.. todo:: - Provide an example. - -Modify existing or create new data process workflows +Modify existing or create new data processing workflows ----------------------------------------------------------------------------- Usage @@ -43,7 +34,6 @@ Example Creating, saving, and loading sessions ----------------------------------------------------------------------------- - Usage ~~~~~ From 2a5952bb16a23f93a16cd0b9cba1e8236c2787b9 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Tue, 20 Dec 2022 13:59:23 -0800 Subject: [PATCH 17/44] feat: updates to features audit trail section --- docs/start/features.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/start/features.rst b/docs/start/features.rst index 3fe7e0df2..cf9e083a6 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -3,7 +3,7 @@ SmartPeak Features SmartPeak provides a plethora of features for analytical chemistry data processing. An incomplete set of features are described below. -Audit trail +Audit trail and data provenance ----------------------------------------------------------------------------- A complete record of all actions and data processing steps invoked by the user is often required in regulated environments. In addition, for debugging, it is useful to have a record of all actions the software has taken. @@ -14,7 +14,7 @@ SmartPeak records all actions and data processing steps for audit trail and debu The application log records all actions taken by SmartPeak during a user's session. The log is written to the user's hard drive :ref:`logs` and can also be viewed within the SmartPeak GUI ``view | logs``. Each action or line-item in the log is groups according to message type (e.g., INFO, DEBUG, WARNING, ERROR, etc.). **Feature log** -The feature log records all features that were found in a sample along with all changes that were made to each feature during a user's session. Each feature change is `time-stamped` so that there is complete provenance of any reported generated by SmartPeak. In addition, the feature log enables workflow checkpointing whereby a previously saved feature log for a particular sample can be loaded in a later session so that the user does not need to re-run a previously ran workflow for a sample. Feature logs are recorded during the STORE_FEATURES and can be loaded using the LOAD_FEATURES workflow steps. The `used` features can be visualized within the SmartPeak GUI using the various views provided. The pyOpenMS python module can be used for further post processing and analysis of features in python (see https://github.com/AutoFlowResearch/BFAIR for examples). +The feature log records all features that were found in a sample along with all changes that were made to each feature during a user's session. Each feature change is `time-stamped` so that there is complete provenance of any reported data generated by SmartPeak. In addition, the feature log enables workflow checkpointing whereby a previously saved feature log for a particular sample can be loaded in a later session so that the user does not need to re-run a previously ran workflow for a sample. Feature logs are recorded during the STORE_FEATURES and can be loaded using the LOAD_FEATURES workflow steps. The `used` features can be visualized within the SmartPeak GUI using the various views provided. The pyOpenMS python module can be used for further post processing and analysis of features in python (see https://github.com/AutoFlowResearch/BFAIR for examples). Modify existing or create new data processing workflows ----------------------------------------------------------------------------- From 68943a0d6dc7d0e42751f8fd3ada61f884c92e75 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 13:59:03 -0800 Subject: [PATCH 18/44] fix: edited HPLC tutorial page --- docs/guide/tutorials.rst | 5 ++++- .../tutorials/Targeted_quantitation_with_HPLC_data.rst | 10 +++++----- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/docs/guide/tutorials.rst b/docs/guide/tutorials.rst index 2c2553c75..45b98f1bb 100644 --- a/docs/guide/tutorials.rst +++ b/docs/guide/tutorials.rst @@ -1,8 +1,11 @@ Tutorials & Demos ============================================================================= -This section covers a breadth of walkthroughs using different datasets and analytical techniques. +This section covers a breadth of walkthroughs using different datasets and analytical techniques. +All of the datasets used in the tutorials can be found on GitHub . +The datasets and input files can be used as templates for getting started with a new and similar workflow in SmartPeak. +* :doc:`tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP`. * :doc:`tutorials/Targeted_quantitation_with_HPLC_data`. diff --git a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst index 6f9a1b048..8f927481e 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst @@ -3,7 +3,7 @@ Targeted quantitation with HPLC data This tutorial walks you through the workflow for analyzing targeted HPLC data starting from input file generation, to processing the data in SmartPeak, -to reviewing the data in SmartPeak, to reporting the results for later use. +to reviewing the data in SmartPeak, to reporting the results. Objectives ~~~~~~~~~~ @@ -15,8 +15,8 @@ Objectives The Workflows include ~~~~~~~~~~~~~~~~~~~~~ -#. Calculating the calibration curves using Standards -#. Processing Unknowns +#. Calculating the calibration curves to generate quantitation methods for each component using Standard samples +#. Processing Unknown samples using the quantitation methods Steps ~~~~~ @@ -50,7 +50,7 @@ can be found in :ref:`Workflow Commands`. * QUANTIFY_FEATURES * STORE_FEATURES - The calibration curve can be inspected after all workflow steps had been run, to do so please + The calibration curve for each transition's quantitation method can be inspected after all workflow steps have been run, to do so please click on view and then "Calibrators". From the transition tab select Antranilicacid and Indole as ``transition_group`` to plot their concentration curves within the given concentration range as shown below: @@ -116,7 +116,7 @@ The workflow steps for HPLC UV Unknowns are : To run the analysis, please follow the steps for :ref:`Using SmartPeak GUI` or :ref:`Using SmartPeak CLI` - to execute the workflow steps and review the results including plotting. + to execute the workflow steps, review the results, and report the results. #. Reporting the results From e18549e828629a5ed86ba7991a2abbe3cf78b5b6 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 14:13:38 -0800 Subject: [PATCH 19/44] wip: adding LC-MS/MS-SRM tutorial --- .../Targeted_quantitation_with_HPLC_data.rst | 6 + ...ation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst | 136 +++++++++++++++++- images/MassSpecSchemas-DDA.png | Bin 0 -> 112188 bytes images/MassSpecSchemas-DIA.png | Bin 0 -> 113131 bytes images/MassSpecSchemas-FIAMS.png | Bin 0 -> 75451 bytes images/MassSpecSchemas-SRM.png | Bin 0 -> 101965 bytes 6 files changed, 141 insertions(+), 1 deletion(-) create mode 100644 images/MassSpecSchemas-DDA.png create mode 100644 images/MassSpecSchemas-DIA.png create mode 100644 images/MassSpecSchemas-FIAMS.png create mode 100644 images/MassSpecSchemas-SRM.png diff --git a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst index 8f927481e..d02d3e639 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst @@ -18,6 +18,12 @@ The Workflows include #. Calculating the calibration curves to generate quantitation methods for each component using Standard samples #. Processing Unknown samples using the quantitation methods +Notes +~~~~~ + +Due to the non-standard formats used by HPLC and GC vendors, customized raw data file parsing routines are needed. +Currently, Thermo HPLC text file inputs are supported. Additional vendor input files can be supported upon request. + Steps ~~~~~ diff --git a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst index c65bf20a6..c103a30f5 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst @@ -1,2 +1,136 @@ Targeted quantitation with LC-MS/MS 5500 QTRAP RapidRIP -------------------------------------------------------- \ No newline at end of file +------------------------------------------------------- + +.. image:: ../../images/MassSpecSchemas-SRM.png + +This tutorial walks you through the workflow for analyzing targeted single reaction monitoring (SRM) data +starting from input file generation, to processing the data in SmartPeak, +to reviewing the data in SmartPeak, to reporting the results. + +Objectives +~~~~~~~~~~ + +#. Obtaining the SOP for the workflow. +#. Choosing a data set for demonstrating the workflow. +#. Creating an optimized SmartPeak input templates for running the workflow. + +The Workflows include +~~~~~~~~~~~~~~~~~~~~~ + +#. Calculating the calibration curves to generate quantitation methods for each component using Standard samples +#. Processing Unknown samples using the quantitation methods + +Notes +~~~~~ + +The algorithm parameters used in the following workflows have been highly tuned for feature detection using the Sciex 5500 QTRAP and 6500+ systems with Shimadzu and Agilent HPLC systems. +With that said, we have found the algorithm parameters to generalize well to most liquid chromatography coupled to mass spectrometry systems. + +Steps +~~~~~ + +The tutorial includes the following steps : + +#. Setting up the input files + +The data set used can be found in +`LCMS_SRM_Standards `_, +`LCMS_SRM_QCs `_, and +`LCMS_SRM_Unknowns `_ +for the LC-MS/MS-SRM Standards, QCs, and Unknowns, respectively. + +#. Defining the workflow in SmartPeak + +For LC-MS/MS-SRM Standards analysis, the following steps are saved +into the ``workflow.csv`` file. Alternatively, steps can be replaced, +added or deleted direclty from SmartPeakGUI. +A detailed explanation of each command step +can be found in :ref:`Workflow Commands`. + + * LOAD_RAW_DATA + * MAP_CHROMATOGRAMS + * PICK_MRM_FEATURES + * CHECK_FEATURES + * SELECT_FEATURES + * CALCULATE_CALIBRATION + * STORE_QUANTITATION_METHODS + * QUANTIFY_FEATURES + * STORE_FEATURES + + The calibration curve for each transition's quantitation method can be inspected after all workflow steps have been run, to do so please + click on view and then "Calibrators". From the transition tab select Antranilicacid and Indole + as ``transition_group`` to plot their concentration curves within the given concentration range as + shown below: + + .. image:: ../../images/hplc_uv_standards_calibration_curve.png + + To inspect the features for the selected transition groups, select "Features (line)" from the view menu + then open the features tab (can be opened from the view menu as well) to select the "asymetry_factors" and "logSN" + in the plot column. The line plot illistrates the value for each transition group and feature as shown below: + + .. image:: ../../images/hplc_uv_standards_features_line.png + + The features can also be plotted as a heatmap, under "view" select "Features (heatmap)" then select the "left_width" + feature to display transition groups as a heatmap and compare the values from the same injection as shown below: + + .. image:: ../../images/hplc_uv_standards_features_heatmap.png + + The workflow step ``STORE_QUANTITATION_METHODS`` writes the calibration model for each transition, an excerpt can be seen below: + + .. table:: Generated sequence1_quantitationMethods.csv + :widths: auto + + =============== =================== ============= =================== ==== ==== ==== ==== ======================= ======== ==================== =================================== ====================================== ====================================== =================================== ====================================== ====================================== =============================================== ================================ ==================================== + IS_name component_name feature_name concentration_units llod ulod lloq uloq correlation_coefficient n_points transformation_model transformation_model_param_y_weight transformation_model_param_y_datum_min transformation_model_param_y_datum_max transformation_model_param_x_weight transformation_model_param_x_datum_min transformation_model_param_x_datum_max transformation_model_param_symmetric_regression transformation_model_param_slope transformation_model_param_intercept + =============== =================== ============= =================== ==== ==== ==== ==== ======================= ======== ==================== =================================== ====================================== ====================================== =================================== ====================================== ====================================== =============================================== ================================ ==================================== + _ Antranilicacid intensity ug/mL 0.0 0.0 0.5 2500 0.998679668124795 7 linear ln(y) -1.0e15 1.0e15 ln(x) -1.0e15 1.0e15 FALSE 1.353587567241049 0.369814545757549 + _ Indole intensity ug/mL 0.0 0.0 0.5 50.0 0.998763546720702 6 linear ln(y) -1.0e15 1.0e15 ln(x) -1.0e15 1.0e15 FALSE 0.995574540930201 3.242340261658038 + =============== =================== ============= =================== ==== ==== ==== ==== ======================= ======== ==================== =================================== ====================================== ====================================== =================================== ====================================== ====================================== =============================================== ================================ ==================================== + + This file is used to apply the predefined calibration model to each transition by running the ``QUANTIFY_FEATURES`` workflow step. + + +The workflow steps for LC-MS/MS-SRM Unknowns are : + + * LOAD_RAW_DATA + * MAP_CHROMATOGRAMS + * PICK_MRM_FEATURES + * QUANTIFY_FEATURES + * CHECK_FEATURES + * SELECT_FEATURES + * STORE_FEATURES + + To inspect the features for the selected transition groups, select "Features (line)" from the view menu + then open the features tab (can be opened from the view menu as well) to select the "asymetry_factors" and "logSN" + in the plot column. The line plot illistrates the value for each transition group and feature as shown below: + + .. image:: ../../images/hplc_uv_unknowns_features_line.png + + The features can also be plotted as a heatmap, under "view" select "Features (heatmap)" then select the "asymetry_factors" + feature to display transition groups as a heatmap and compare the values from the same injection as shown below: + + .. image:: ../../images/hplc_uv_unknowns_features_heatmap.png + + To plot the intensities over time for given injections and transitions, view the "chromatogram" from the "view" menu + then select the injections and transitions to plot from their respective tabs on the left. The following shows the chromatogram + for two injections using Antranilicacid and 5-HTP2 transitions and their intensity differences over time. + + .. image:: ../../images/hplc_uv_unknowns_chromatogram.png + +#. Running the workflow in SmartPeak + + To run the analysis, please follow the steps for + :ref:`Using SmartPeak GUI` or :ref:`Using SmartPeak CLI` + to execute the workflow steps, review the results, and report the results. + +#. Reporting the results + + To export the results, select "Report" from the "Actions" which will show the + "Create Report" window: + + .. image:: ../../images/hplc_uv_standards_exports.png + + Based in the data you wish to export, select the desired "Sample types" from the left pane + and select the "Metadata" from the right pane then click on of the buttons below to create + the report with the selected items in the csv format. 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dmccloskey Date: Wed, 21 Dec 2022 23:06:48 -0800 Subject: [PATCH 28/44] feat: added additional sections for features --- ...d_FIA-MS_analysis_with_Thermo_Orbitrap.rst | 4 +- ...d_flux_analysis_with_GC-MS_SIM_Agilent.rst | 8 +-- ..._analysis_with_GC-MS_full-scan_Agilent.rst | 4 +- ...alysis_with_LC-MSMS_Agilent_Lipidomics.rst | 2 +- docs/start/features.rst | 49 +++++++++++++++---- 5 files changed, 48 insertions(+), 19 deletions(-) diff --git a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst index 3b375047e..609fce7b6 100644 --- a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst +++ b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst @@ -1,12 +1,12 @@ Non-targeted analysis using FIA-MS acquisition ------------------------------------------------- -.. image:: ../../images/MassSpecSchemas-FIAMS.png - This tutorial walks you through the workflow for analyzing non-targeted FIA-MS data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results. +.. image:: ../../images/MassSpecSchemas-FIAMS.png + Objectives ~~~~~~~~~~ diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst index 6f99f2a99..110808d76 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst @@ -77,7 +77,7 @@ can be found in :ref:`Workflow Commands`. alignment algorithms is executed. Mass distribution vectors can then be calculated followed by isotopic corrections and comparing the MDVs to the theoretical values. As the final step in the workflow, the features - for the sample group is stored to disk as a ``featureXML`` files. + for the sample group is stored to disk as a ``featureXML`` files. To plot the intensities over time for given injections and transitions, view the "chromatogram" from the "view" menu then select the injections and transitions to plot from their respective tabs on the left. The following shows the chromatogram @@ -90,10 +90,10 @@ can be found in :ref:`Workflow Commands`. .. image:: ../../images/gcms_sim_unknowns_heatmap.png - #. Reporting the results +#. Reporting the results - To export the results, select "Report" from the "Actions" which will show the - "Create Report" window: +To export the results, select "Report" from the "Actions" which will show the +"Create Report" window: .. image:: ../../images/lcms_targeted_flux_exports.png diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst index a516eea83..6ac7d64b8 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst @@ -77,7 +77,7 @@ can be found in :ref:`Workflow Commands`. alignment algorithms is executed. Mass distribution vectors can then be calculated followed by isotopic corrections and comparing the MDVs to the theoretical values. As the final step in the workflow, the features - for the sample group is stored to disk as a ``featureXML`` files. + for the sample group is stored to disk as a ``featureXML`` files. To plot the intensities over time for given injections and transitions, view the "chromatogram" from the "view" menu then select the injections and transitions to plot from their respective tabs on the left. The following shows the @@ -90,7 +90,7 @@ can be found in :ref:`Workflow Commands`. .. image:: ../../images/gcms_fullscan_agilent_heapmap.png - #. Reporting the results +#. Reporting the results To export the results, select "Report" from the "Actions" which will show the "Create Report" window: diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst index afbe949c1..118509f85 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst @@ -71,7 +71,7 @@ can be found in :ref:`Workflow Commands`. then select the injections and transitions to plot from their respective tabs on the left. The following shows the chromatogram for one injection using 6pgc and 23dpg transitions and their intensity differences over time. - .. image:: ../images/lcms_targeted_chromatogram.png + .. image:: ../images/lcms_targeted_flux_chromatogram.png The Spectra for the two injection samples can be inspected after all workflow steps had been run, to do so please click on view and then "Spectra". From the Injections tab check "Plot/Unplot All" select all injection samples and diff --git a/docs/start/features.rst b/docs/start/features.rst index cf9e083a6..bf6f571d5 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -11,25 +11,54 @@ A complete record of all actions and data processing steps invoked by the user i SmartPeak records all actions and data processing steps for audit trail and debugging purposes at two levels: 1) an application log, and 2) feature log. **Application log** -The application log records all actions taken by SmartPeak during a user's session. The log is written to the user's hard drive :ref:`logs` and can also be viewed within the SmartPeak GUI ``view | logs``. Each action or line-item in the log is groups according to message type (e.g., INFO, DEBUG, WARNING, ERROR, etc.). +The application log records all actions taken by SmartPeak during a user's session. +The log is written to the user's hard drive :ref:`logs` and can also be viewed within the SmartPeak GUI ``view | logs``. +Each action or line-item in the log is groups according to message type (e.g., INFO, DEBUG, WARNING, ERROR, etc.). **Feature log** -The feature log records all features that were found in a sample along with all changes that were made to each feature during a user's session. Each feature change is `time-stamped` so that there is complete provenance of any reported data generated by SmartPeak. In addition, the feature log enables workflow checkpointing whereby a previously saved feature log for a particular sample can be loaded in a later session so that the user does not need to re-run a previously ran workflow for a sample. Feature logs are recorded during the STORE_FEATURES and can be loaded using the LOAD_FEATURES workflow steps. The `used` features can be visualized within the SmartPeak GUI using the various views provided. The pyOpenMS python module can be used for further post processing and analysis of features in python (see https://github.com/AutoFlowResearch/BFAIR for examples). - -Modify existing or create new data processing workflows +The feature log records all features that were found in a sample along with all changes that were made to each feature during a user's session. +Each feature change is `time-stamped` so that there is complete provenance of any reported data generated by SmartPeak. +In addition, the feature log enables workflow checkpointing whereby a previously saved feature log for a particular sample can be loaded in a later session so that the user does not need to re-run a previously ran workflow for a sample. +Feature logs are recorded during the STORE_FEATURES and can be loaded using the LOAD_FEATURES workflow steps. +The `used` features can be visualized within the SmartPeak GUI using the various views provided. +The pyOpenMS python module can be used for further post processing and analysis of features in python (see https://github.com/AutoFlowResearch/BFAIR for examples). + +Automated data processing workflows and workflow execution engine ----------------------------------------------------------------------------- -Usage -~~~~~ +Data procesing workflow presets +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +SmartPeak has been used and optimized for various analytical chemistry workflows. +An example set of optimized workflows have been given presets within SmartPeak for faster selection and execution. +Please see :ref:`tutorials` for in depth walkthroughs for using each of the preset workflows. +The workflow presets are also a good starting point for developing a custom workflow. +Workflow steps can be added or removed using the GUI. .. todo:: - Describe the usage. + Workflow modification screen shots. -Example -~~~~~~~ +A complete list of workflow steps and their description can be found in the :ref:`faq`. +Customized workflows can be saved as a ``workflow.csv`` file and loaded into SmartPeak. + +Workflow execution engine +~~~~~~~~~~~~~~~~~~~~~~~~~ + +SmartPeak includes a workflow engine that optimizes the order of workflow step executions and the resources used to process samples in parallel. +Before any workflow is executed, SmartPeak determines which workflow steps can be executed in parallel and which need to be executed in serial by analyzing the workflow step dependencies. +The user has the option to specify the number of resources (i.e., CPU threads) that can be allocated to executing a workflow. +By default, the maximum number of threads available to the user will be used. +Once the order of workflow step executions and resources used to process samples in parallel are optimized, SmartPeak estimates the time needed to complete the workflow. .. todo:: - Provide an example. + Workflow modification screen shots. + +The time estimate is continuously updated as the workflow is executed to better reflect operating conditions. + +While the number of CPU cores/threads determines the number of samples that can be ran in parallel, it is important to note that the system memory (i.e., RAM) provides an upper limit on the number of samples that can be run during a single workflow. +If you find that workflows are taking a long time, we recommend profiling the system memory to see if your computer is out of memory. +Please see the :ref:`faq` for tips on how to improve system memory utilization for workflows involved large numbers of samples and large data files (e.g., non-targeted metabolomics). + Creating, saving, and loading sessions ----------------------------------------------------------------------------- From 831bbc90aa889dc5ea2976c419dfdf08815e5eea Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 23:08:29 -0800 Subject: [PATCH 29/44] fix: bug in server usage section --- docs/guide/server.rst | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/docs/guide/server.rst b/docs/guide/server.rst index da9aef361..347dfdb87 100644 --- a/docs/guide/server.rst +++ b/docs/guide/server.rst @@ -15,4 +15,6 @@ This page describes the remote server for scaling SmartPeak to large and computa Describe how to connect to the SmartPeak Server as a user. .. warning:: - SmartPeak Server is currently experimental! \ No newline at end of file + SmartPeak Server is currently experimental! + +.. end_smartpeak_server_usage \ No newline at end of file From a9c7a92043c7ce82e123d5834f5f158887cff98c Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Thu, 22 Dec 2022 15:51:15 -0800 Subject: [PATCH 30/44] fix: updated documentation for the server to include dockerhub images --- docs/guide/server.rst | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/docs/guide/server.rst b/docs/guide/server.rst index 347dfdb87..e06845366 100644 --- a/docs/guide/server.rst +++ b/docs/guide/server.rst @@ -3,7 +3,10 @@ Using SmartPeak Server ---------------------------------------------------------------------------------------------------------- -This page describes the remote server for scaling SmartPeak to large and computationally demanding workflows using high performance computing resources. The SmartPeak Server utilizes containerization and gRPC to enable users to connect, control, and view a remote session using the SmartPeak GUI. An IT administrator would most likely be required to set-up the remote server on the HPC resources and ensure file transfer and security are in place. +This page describes the remote server for scaling SmartPeak to large and computationally demanding workflows using high performance computing (HPC) resources. +The SmartPeak Server utilizes containerization and gRPC to enable users to connect, control, and view a remote session using the SmartPeak GUI. +An IT administrator would most likely be required to set-up the remote server on the HPC resources and ensure file transfer and security are in place. +The SmartPeak team maintains containerized versions of the SmartPeak `CLI`_ and `Server`_ on DockerHub that are required for setting up the workers and server, respectively. .. todo:: Describe the functionality of the SmartPeak Server. From 429252c36f6de4d32b5ec72079f31a2b38f4bdeb Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Thu, 22 Dec 2022 16:06:03 -0800 Subject: [PATCH 31/44] fix: updated features to include a section on workflow steps --- docs/start/features.rst | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/docs/start/features.rst b/docs/start/features.rst index bf6f571d5..f4816d5b5 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -34,13 +34,11 @@ An example set of optimized workflows have been given presets within SmartPeak f Please see :ref:`tutorials` for in depth walkthroughs for using each of the preset workflows. The workflow presets are also a good starting point for developing a custom workflow. Workflow steps can be added or removed using the GUI. +Modified workflows can be saved to a ``workflow.csv`` file and loaded into SmartPeak. .. todo:: Workflow modification screen shots. -A complete list of workflow steps and their description can be found in the :ref:`faq`. -Customized workflows can be saved as a ``workflow.csv`` file and loaded into SmartPeak. - Workflow execution engine ~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -59,6 +57,15 @@ While the number of CPU cores/threads determines the number of samples that can If you find that workflows are taking a long time, we recommend profiling the system memory to see if your computer is out of memory. Please see the :ref:`faq` for tips on how to improve system memory utilization for workflows involved large numbers of samples and large data files (e.g., non-targeted metabolomics). +Workflow steps +~~~~~~~~~~~~~~ + +All workflow steps are written in modern C++ so that workflows are as fast and safe as possible. +Many of workflow steps that involve complex algorithms are wrappers around classes or functions that have been deposited in the open-source mass spectrometry library `OpenMS`_ an externally validated by the open-source community or scientific reviewers if the works were published in a peer-reviewed journal. +SmartPeak integrates with the classes and functions natively so that workflows can be executed in memory without the need for expensive and time consuming disk IO. +SmartPeak also provides logging, exception handling, and other facilities that would be expected of a professional application to ensure robust and reliable execution of open-source algorithms. +A complete list of workflow steps and their description can be found in the :ref:`faq`. +The SmartPeak team closely collaborates with the open-source community including with the developers at OpenMS, so if you have a workflow step request, please contact us. Creating, saving, and loading sessions ----------------------------------------------------------------------------- From 0cfcc0ecd1db391712b1f3f11fe61ddfe8c211bf Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 26 Dec 2022 14:47:54 -0800 Subject: [PATCH 32/44] wip: updating optimize calibration curve usage and example --- docs/start/features.rst | 60 ++++++++++++++++++++++++++++++++++------- 1 file changed, 50 insertions(+), 10 deletions(-) diff --git a/docs/start/features.rst b/docs/start/features.rst index f4816d5b5..58e5a5f1e 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -31,28 +31,41 @@ Data procesing workflow presets SmartPeak has been used and optimized for various analytical chemistry workflows. An example set of optimized workflows have been given presets within SmartPeak for faster selection and execution. + +.. image:: ../images/workflow_presets.png + Please see :ref:`tutorials` for in depth walkthroughs for using each of the preset workflows. The workflow presets are also a good starting point for developing a custom workflow. Workflow steps can be added or removed using the GUI. + +.. image:: ../images/workflow_add_step.png + Modified workflows can be saved to a ``workflow.csv`` file and loaded into SmartPeak. -.. todo:: - Workflow modification screen shots. +.. image:: ../images/workflow_save.png Workflow execution engine ~~~~~~~~~~~~~~~~~~~~~~~~~ SmartPeak includes a workflow engine that optimizes the order of workflow step executions and the resources used to process samples in parallel. Before any workflow is executed, SmartPeak determines which workflow steps can be executed in parallel and which need to be executed in serial by analyzing the workflow step dependencies. + +.. image:: ../images/workflow_optimized.png + The user has the option to specify the number of resources (i.e., CPU threads) that can be allocated to executing a workflow. By default, the maximum number of threads available to the user will be used. Once the order of workflow step executions and resources used to process samples in parallel are optimized, SmartPeak estimates the time needed to complete the workflow. -.. todo:: - Workflow modification screen shots. +.. image:: ../images/workflow_estimate_0.png The time estimate is continuously updated as the workflow is executed to better reflect operating conditions. +.. image:: ../images/workflow_estimate_1.png + +The actual workflow time is logged and also displayed in the GUI. + +.. image:: ../images/workflow_estimate_2.png + While the number of CPU cores/threads determines the number of samples that can be ran in parallel, it is important to note that the system memory (i.e., RAM) provides an upper limit on the number of samples that can be run during a single workflow. If you find that workflows are taking a long time, we recommend profiling the system memory to see if your computer is out of memory. Please see the :ref:`faq` for tips on how to improve system memory utilization for workflows involved large numbers of samples and large data files (e.g., non-targeted metabolomics). @@ -73,14 +86,37 @@ Creating, saving, and loading sessions Usage ~~~~~ -.. todo:: - Describe the usage. +A custom database is used by SmartPeak to store all SmartPeak application data, which is called the "session object". +The data includes user input, algorithm parameters, workflow steps, workflow step outputs, and UI settings. +Certain user input and workflow step outputs are large (e.g., raw data files and feature files); SmartPeak does not store those directly, but stores the links to the files. +This enables a user to share a relatively small session object with colleagues so that they can visualize the results of a SmartPeak workflow and interact with the SmartPeak UI just as the user had done when they saved the session. +This also enables the user to re-run a workflow or further process a saved session from another computer so long as the computer has access to the files. +Note that the user will be prompted to update the session file links if SmartPeak detects that the links are no longer valid prior to running any workflow that requires access to the session file data. Example ~~~~~~~ -.. todo:: - Provide an example. +After starting SmartPeak, create a new session by navigatin to ``file | new session``. + +.. image:: ../images/new_load_session.png + +A dialogue box to select the folder to load/save session files will be displayed. + +.. image:: ../images/create_session.png + +Files that have been named using the SmartPeak convention will be identified automatically. +The user can select alternative files as needed. +The modal will alert the user if missing sessions files are identified. + +.. image:: ../images/session_files.png + +The user can specify which files should be stored within the SmartPeak session object, and which remain external to the session object. + +.. image:: ../images/session_external_internal.png + +The user can save all application settings including the current UI view to the session object. + +.. image:: ../images/save_session.png Optimize workflow step algorithm parameters ----------------------------------------------------------------------------- @@ -124,8 +160,12 @@ Usage Example ~~~~~~~ -.. todo:: - Provide an example. +.. image:: ../images/calibrators.png +.. image:: ../images/calibrators_tooltip.png +.. image:: ../images/calibrators_chromatogram_select.png +.. image:: ../images/calibrators_chromatogram.png +.. image:: ../images/calibrators_refit.png +.. image:: ../images/calibrators_quant_methods.png Enable automated QC/QA of workflows ----------------------------------------------------------------------------- From 39b964ee72026a727a8e00ee157dc328e84943b8 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 26 Dec 2022 14:48:46 -0800 Subject: [PATCH 33/44] feat: added new screenshots for features --- images/calibrators_chromatogram.png | Bin 0 -> 24254 bytes images/calibrators_chromatogram_select.png | Bin 0 -> 13139 bytes images/calibrators_quant_methods.png | Bin 0 -> 26625 bytes images/calibrators_refit.png | Bin 0 -> 23345 bytes 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zzVLeI+x)sbO(H(`H^gl?{7wuwXuDTQy(-v3LB9G=SU3LsNTA7k!V^L_=;n8r(t8r`AJX>7?Zm_FDP}{%2IH%bL zlNKLZoNDdJD4YW=t$_J1Vs2<6X{aK5Cl&AJT`JzaB`^l2`T3Y6J-QOvz@zwwlJL9% zQq<8_F5ZWHe#;KD%oo&D$Wl|g9u@|JC=Yok6T!+f|E+#5SkYvUo1a7bf@}`c$=sZ7hk+E-9fI=rfk3``EE{%HN{{{gby_I&^V literal 0 HcmV?d00001 From e30c7c72451862cb0c42ff456f60b68cc0449410 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 26 Dec 2022 15:11:30 -0800 Subject: [PATCH 34/44] fix: bugs in features --- docs/start/features.rst | 2 +- images/{callibrators.png => calibrators.png} | Bin 2 files changed, 1 insertion(+), 1 deletion(-) rename images/{callibrators.png => calibrators.png} (100%) diff --git a/docs/start/features.rst b/docs/start/features.rst index 58e5a5f1e..9443b1d0c 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -74,7 +74,7 @@ Workflow steps ~~~~~~~~~~~~~~ All workflow steps are written in modern C++ so that workflows are as fast and safe as possible. -Many of workflow steps that involve complex algorithms are wrappers around classes or functions that have been deposited in the open-source mass spectrometry library `OpenMS`_ an externally validated by the open-source community or scientific reviewers if the works were published in a peer-reviewed journal. +Many of workflow steps that involve complex algorithms are wrappers around classes or functions that have been deposited in the open-source mass spectrometry library `OpenMS `_ an externally validated by the open-source community or scientific reviewers if the works were published in a peer-reviewed journal. SmartPeak integrates with the classes and functions natively so that workflows can be executed in memory without the need for expensive and time consuming disk IO. SmartPeak also provides logging, exception handling, and other facilities that would be expected of a professional application to ensure robust and reliable execution of open-source algorithms. A complete list of workflow steps and their description can be found in the :ref:`faq`. diff --git a/images/callibrators.png b/images/calibrators.png similarity index 100% rename from images/callibrators.png rename to images/calibrators.png From 164645640962e9c79236b299865772b0b2157199 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 26 Dec 2022 15:25:22 -0800 Subject: [PATCH 35/44] feat: optimize calibration curves feature section --- docs/start/features.rst | 29 +++++++++++++++++++++++++++-- 1 file changed, 27 insertions(+), 2 deletions(-) diff --git a/docs/start/features.rst b/docs/start/features.rst index 9443b1d0c..b169000ae 100644 --- a/docs/start/features.rst +++ b/docs/start/features.rst @@ -154,17 +154,42 @@ Optimize calibration curves and quantitation methods Usage ~~~~~ -.. todo:: - Describe the usage. +SmartPeak provides algorithms and workflow steps for automatically optimizing calibration curves. +The user must first specify the quantitation method for each component to use for each transition and the amount of standards for each component in the Standards samples. +The QuantitationMethods.csv and StandardsConcentrations.csv files, respectively, are used for these purposes. +The user can optimize all calibration curves automatically using the workflow steps for ``OPTIMIZE_CALIBRATION`` and ``STORE_QUANTITATION_METHODS``. +The user can then review all calibration curves in the GUI to further optimize the quantitation methods semi-manually. Example ~~~~~~~ +After running the workflow, the calibration curves for each quantitation method are available to view. +The quantitation method parameters are shown on the left and the calibration curve and points are shown on the right. +The user has the option to view different components and sequence segments using the menu on the top left. +The user can also modify the quantitation method input parameters on the left. + .. image:: ../images/calibrators.png + +Each point (i.e.., Injection) can be hovered over and a tooltip will display with additional information about that particular point + .. image:: ../images/calibrators_tooltip.png + +Each point can be right clicked to bring up a menu that allows for showing the chromatogram for the point or including/excluding the point from the calibration curve. + .. image:: ../images/calibrators_chromatogram_select.png + +Selecting ``Show chromatogram`` brings up the chromatogram view for that point. + .. image:: ../images/calibrators_chromatogram.png + +Selecting ``Exclude from calibration`` will remove the point from the calibration curve. +If ``Fit calibration`` is selected in the ``Actions`` menu of the Calibrators view, the quantitation method will be re-calculated without the point included. +If ``Optimize calibrations`` is selected in the ``Actions`` menu of the Calibrators view, the quantitation method will be re-optimized using the workflow step ``OPTIMIZE_CALIBRATION``. + .. image:: ../images/calibrators_refit.png + +A tabular view of all quantitation methods can be found under ``View | Workflow parameters | Quantitation methods``. + .. image:: ../images/calibrators_quant_methods.png Enable automated QC/QA of workflows From d9d3d757282b3a16be2e63a2c93badd07543cf55 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Mon, 26 Dec 2022 15:28:09 -0800 Subject: [PATCH 36/44] wip: added screenshots for lcms-srm tutorial --- ...itation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst | 9 +++++++++ images/lcms_srm_standards_chromatograms.png | Bin 0 -> 90407 bytes images/lcms_srm_standards_features_heatmap.png | Bin 0 -> 56218 bytes images/lcms_srm_standards_features_line.png | Bin 0 -> 46467 bytes images/lcms_srm_unknowns_chromatograms.png | Bin 0 -> 75740 bytes images/lcms_srm_unknowns_exports.png | Bin 0 -> 32038 bytes images/lcms_srm_unknowns_features_heatmap.png | Bin 0 -> 50973 bytes images/lcms_srm_unknowns_features_line.png | Bin 0 -> 32375 bytes images/lcms_srm_unknowns_workflow.png | Bin 0 -> 48977 bytes 9 files changed, 9 insertions(+) create mode 100644 images/lcms_srm_standards_chromatograms.png create mode 100644 images/lcms_srm_standards_features_heatmap.png create mode 100644 images/lcms_srm_standards_features_line.png create mode 100644 images/lcms_srm_unknowns_chromatograms.png create mode 100644 images/lcms_srm_unknowns_exports.png create mode 100644 images/lcms_srm_unknowns_features_heatmap.png create mode 100644 images/lcms_srm_unknowns_features_line.png create mode 100644 images/lcms_srm_unknowns_workflow.png diff --git a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst index 51f78916c..b9cd030e9 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst @@ -26,6 +26,15 @@ Notes The algorithm parameters used in the following workflows have been highly tuned for feature detection using the Sciex 5500 QTRAP and 6500+ systems with Shimadzu and Agilent HPLC systems. With that said, we have found the algorithm parameters to generalize well to most liquid chromatography coupled to mass spectrometry systems. +.. image:: ../../images/lcms_srm_standards_chromatograms.png +.. image:: ../../images/lcms_srm_standards_features_line.png +.. image:: ../../images/lcms_srm_standards_features_heatmap.png +.. image:: ../../images/lcms_srm_unknowns_workflow.png +.. image:: ../../images/lcms_srm_unknowns_features_line.png +.. image:: ../../images/lcms_srm_unknowns_features_heatmap.png +.. image:: ../../images/lcms_srm_unknowns_chromatograms.png +.. image:: ../../images/lcms_srm_unknowns_exports.png + Steps ~~~~~ diff --git a/images/lcms_srm_standards_chromatograms.png b/images/lcms_srm_standards_chromatograms.png new file mode 100644 index 0000000000000000000000000000000000000000..d582d9f23c0597df260d393690e1dd0487308904 GIT binary patch literal 90407 zcmce;2Rzm9`#)}Elt^WiLsBU-S;wXl%FN10$UM}c$jq^diVjltDtnc13fXzvq+{k} zWoGZae)sDX?}px=_viEfKK_qKNxaVMzF+r!U)S}#p4anwJ-VzcN4bY#4*>xI<)w=k z)CdSjq6r9yPmvRWpYTR~R0jVL+N#N&CwTRNaTxq(m-#uRa|8sL{uFE1Nx=Vi-@2${ zOF%$X2K^

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| 4 +- 5 files changed, 111 insertions(+), 6 deletions(-) create mode 100644 docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst diff --git a/docs/guide/tutorials.rst b/docs/guide/tutorials.rst index 45b98f1bb..9217eb4fc 100644 --- a/docs/guide/tutorials.rst +++ b/docs/guide/tutorials.rst @@ -11,6 +11,10 @@ The datasets and input files can be used as templates for getting started with a * :doc:`tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap`. +* :doc:`tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap`. + +* :doc:`tutorials/Non-targeted_LC-MSMS_DIA_analysis`. + * :doc:`tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics`. * :doc:`tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent`. diff --git a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst index 66b0f231c..b7683e52f 100644 --- a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst +++ b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst @@ -1,9 +1,11 @@ -Non-targeted FIA-MS analysis with Thermo Orbitrap +Non-targeted analysis using FIA-MS acquisition ------------------------------------------------- +.. image:: ../../images/MassSpecSchemas-FIAMS.png + This tutorial walks you through the workflow for analyzing non-targeted FIA-MS data starting from input file generation, to processing the data in SmartPeak, -to reviewing the data in SmartPeak, to reporting the results for later use. +to reviewing the data in SmartPeak, to reporting the results. Objectives ~~~~~~~~~~ @@ -19,6 +21,12 @@ The Workflows include #. Processing Unknowns #. Reviewing the results +Notes +~~~~~ + +The algorithm parameters used in the following workflows have been highly tuned for feature detection using the Thermo Orbitrap technology. +Slight modifications to the algorithm parameters in the ``FIAMS``, ``Pick2DFeatures``, and ``AccurateMassSearchEngine`` sections are needed for Time of Flight (ToF) technologies. + Steps ~~~~~ diff --git a/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst b/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst index 8b8cc38af..d97229b73 100644 --- a/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst +++ b/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst @@ -1,2 +1,67 @@ -Non-targeted LC-MS/MS DDA analysis with Thermo Orbitrap -------------------------------------------------------- \ No newline at end of file +Non-targeted analysis using LC-MS/MS DDA acquisition +---------------------------------------------------- + +.. image:: ../../images/MassSpecSchemas-DDA.png + +This tutorial walks you through the workflow for analyzing non-targeted liquid chromatography high resolution mass spectrometry (LC-MS/MS) data-dependent acquisition (DDA) +data starting from input file generation, to processing the data in SmartPeak, +to reviewing the data in SmartPeak, to reporting the results. + +Objectives +~~~~~~~~~~ + +#. Obtaining the SOP for the workflow. +#. Choosing a data set for demonstrating the workflow. +#. Creating an optimized SmartPeak input templates for running the workflow. + +The Workflows include +~~~~~~~~~~~~~~~~~~~~~ + +#. Defining the accurate mass search database +#. Processing Unknowns based MS1 accurate mass and creating a transition library based on MS2 product ion scans +#. Processing Unknowns based MS1 accurate mass and creating a spectral database based on MS2 product ion scans +#. Processing Unknowns based on MS2 product ion scans using an existing spectral database +#. Reviewing the results + +Notes +~~~~~ + +The algorithm parameters used in the following workflows have been highly tuned for feature detection using Time of Flight (Tof) technologies. +Slight modifications to the algorithm parameters in the ``TargetedSpectraExtractor`` section is needed for Orbitrap technology and other acquisition method specific parameters. + +Steps +~~~~~ + +The tutorial includes the following steps : + +#. Setting up the input files + + The data set used can be found in + `LC-MS/MS-DDA `_ + for the transition library and spectral database generation, and spectral library matching workflows. + + The dataset includes a ``CHEMISTRY`` folder which contains HMDB (Human Metabolome Database) mapping files organized as follows: + + #. HMDB2StructMapping.tsv + + This tab seperated file contains mapping of HMDB IDs, IUPAC Name, Compound Summary (Synonyms), Canonical SMILES and InChl. + + #. HMDBMappingFile.tsv + + This tab seperated file contains the Monoisotopic Molecular Weight and the Chemical Formula mapped to their respective HMDB ID. + + #. negative_adducts.tsv + + This file contains negative ion modes including the charge. + + #. positive_adducts.tsv + + This file contains positive ion modes including the charge. + + The above files provided in the example are appropriate for applications involving human serum and other biosamples. For applications involving other organisms such as bacteria (e.g., E. coli), the use of organism specific databases are recommended to reduce the number of false positives. + See `FIA_MS_database_construction.ipynb `_ for an example notebook demonstrating how to convert the metabolites in a genome-scale reconstruction to SmartPeak accurate mass mapping files. + + Furthermore, the ``parameters.csv`` file contains the following settings for this workflow: + +.. todo:: + The rest of the tutorial. diff --git a/docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst b/docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst new file mode 100644 index 000000000..ecf50c335 --- /dev/null +++ b/docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst @@ -0,0 +1,28 @@ +Non-targeted analysis using LC-MS/MS DIA acquisition +---------------------------------------------------- + +.. image:: ../../images/MassSpecSchemas-DIA.png + +This tutorial walks you through the workflow for analyzing non-targeted liquid chromatography high resolution mass spectrometry (LC-MS/MS) data-independent acquisition (DIA) +data starting from input file generation, to processing the data in SmartPeak, +to reviewing the data in SmartPeak, to reporting the results. + +Objectives +~~~~~~~~~~ + +#. Obtaining the SOP for the workflow. +#. Choosing a data set for demonstrating the workflow. +#. Creating an optimized SmartPeak input templates for running the workflow. + +The Workflows include +~~~~~~~~~~~~~~~~~~~~~ + +#. Defining the transition library +#. Processing Unknowns +#. Reviewing the results + +.. todo:: + The rest of the tutorial. + +.. warning:: + SmartPeak supports metabolomics, lipidomics, and proteomics DIA workflows. Please contact us if you are interested in including your dataset as an example. diff --git a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst index c103a30f5..4e62ed068 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst @@ -1,5 +1,5 @@ -Targeted quantitation with LC-MS/MS 5500 QTRAP RapidRIP -------------------------------------------------------- +Targeted quantitation using LC-MS/MS-SRM acquisition +---------------------------------------------------- .. image:: ../../images/MassSpecSchemas-SRM.png From c2a2332b2e261da6fc15892fc447feeb0276f938 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 14:55:06 -0800 Subject: [PATCH 21/44] fix: revisions to FIAMS tutorial --- docs/guide/tutorials.rst | 2 +- ...d_FIA-MS_analysis_with_Thermo_Orbitrap.rst | 24 +++++++++++-------- 2 files changed, 15 insertions(+), 11 deletions(-) diff --git a/docs/guide/tutorials.rst b/docs/guide/tutorials.rst index 9217eb4fc..7b2d6d223 100644 --- a/docs/guide/tutorials.rst +++ b/docs/guide/tutorials.rst @@ -2,7 +2,7 @@ Tutorials & Demos ============================================================================= This section covers a breadth of walkthroughs using different datasets and analytical techniques. -All of the datasets used in the tutorials can be found on GitHub . +All of the datasets used in the tutorials can be found on `GitHub `_. The datasets and input files can be used as templates for getting started with a new and similar workflow in SmartPeak. * :doc:`tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP`. diff --git a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst index b7683e52f..5e7e4770f 100644 --- a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst +++ b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst @@ -100,17 +100,21 @@ can be found in :ref:`Workflow Commands`. then merging spectras over the time axis. Once done, the peak picking routine will be executed on the MS1 spectras followed by executing the mass search routine. As an intermediate workflow step, the mzTab annotations and feature lists are saved - to disk as ``mzTab`` and ``featureXML`` file formats respectively. A major processing - step in this workflow is to estimate the Background Interferences for component and - component group feature filter as well as ion intensity attributes from blank samples - followed by storing component and component group percent Background Interference - estimations to disk. Then, filter transitions and transitions groups based on criteria - provided by the user followed by creating merged features from the accurate mass search - results as well as merging multiple injections of the same sample. An as the final step - in the workflow pipeline, the features for the sample group is saved to disk as a + to disk as ``mzTab`` and ``featureXML`` file formats respectively. + The feature list can be saved before or after the features are annotated using the mass search routine + depending upon whether a user would like to re-process the feature list using different accurate + mass search databases. In addition, options are included for retaining or removing features that were not annotated. + A major processing step in this workflow is to estimate the Background Interferences + for component feature from blank samples followed by storing component percent Background Interference + estimations to disk. Then, components can be filtered based on their percentage signal intensity found in the blanks and specified by the user. + Another major processing step in the workflow is the merging of features and injections. + Adducts corresponding to the same compound are merged into a single feature. + Injections corresponding to a single sample are merged into a single sample. + The user can specify which injections correspond to which sample group using the ``sample_group_name`` column in the ``sequence`` file. + In addition, the user can specify how features and/or injections are merged in the ``parameters`` file. + Finally, features for the sample group (i.e., merged injections) are saved to disk as a ``featureXML`` file. - The Spectra for the two injection samples can be inspected after all workflow steps had been run, to do so please click on view and then "Spectra". From the Injections tab check "Plot/Unplot All" select all injection samples and plot the mass to charge ratio relative to their respective intensities as shown below: @@ -139,4 +143,4 @@ can be found in :ref:`Workflow Commands`. data for a given injection sample which includes a list of features with a set of ``UserParam`` for each feature such as ``PeptideRef``, ``native_id`` and ``scan_polarity``. The ``mzTab`` file includes a summary of the accurate mass search. These files can be parsed and processed by the `pyOpenMS `_ - Python package. + Python package. Examples of FIA-MS post-processing analyses can be found in `BFAIR `_. From 6b39e6cbeca85af5bf6e36ad7ad70efc65ad5d1e Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 15:18:17 -0800 Subject: [PATCH 22/44] fix: table reformatting --- ...d_FIA-MS_analysis_with_Thermo_Orbitrap.rst | 43 +++++++++------ ...d_flux_analysis_with_GC-MS_SIM_Agilent.rst | 31 +++++++---- ..._analysis_with_GC-MS_full-scan_Agilent.rst | 33 ++++++----- ...alysis_with_LC-MSMS_Agilent_Lipidomics.rst | 21 ++++--- .../Targeted_quantitation_with_HPLC_data.rst | 55 ++++++++++++------- ...ation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst | 46 ++++++++++------ 6 files changed, 145 insertions(+), 84 deletions(-) diff --git a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst index 5e7e4770f..af0ef9b15 100644 --- a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst +++ b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst @@ -81,19 +81,26 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - * LOAD_RAW_DATA - * EXTRACT_SPECTRA_WINDOWS - * MERGE_SPECTRA - * PICK_MS1_FEATURES - * SEARCH_ACCURATE_MASS - * STORE_ANNOTATIONS - * STORE_FEATURES - * ESTIMATE_FEATURE_BACKGROUND_INTERFERENCES - * STORE_FEATURE_BACKGROUND_ESTIMATIONS - * FILTER_FEATURES_BACKGROUND_INTERFERENCES - * MERGE_FEATURES - * MERGE_INJECTIONS - * STORE_FEATURES_SAMPLE_GROUP +.. table:: FIAMS workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + EXTRACT_SPECTRA_WINDOWS + MERGE_SPECTRA + PICK_MS1_FEATURES + SEARCH_ACCURATE_MASS + STORE_ANNOTATIONS + STORE_FEATURES + ESTIMATE_FEATURE_BACKGROUND_INTERFERENCES + STORE_FEATURE_BACKGROUND_ESTIMATIONS + FILTER_FEATURES_BACKGROUND_INTERFERENCES + MERGE_FEATURES + MERGE_INJECTIONS + STORE_FEATURES_SAMPLE_GROUP + ========================================= The workflow pipeline is initialized by loading the raw data followed by extracting the spectra windows based on the given parameters by the user @@ -103,10 +110,14 @@ can be found in :ref:`Workflow Commands`. to disk as ``mzTab`` and ``featureXML`` file formats respectively. The feature list can be saved before or after the features are annotated using the mass search routine depending upon whether a user would like to re-process the feature list using different accurate - mass search databases. In addition, options are included for retaining or removing features that were not annotated. + mass search databases. Options are included for retaining or removing features that were not annotated. + A major processing step in this workflow is to estimate the Background Interferences - for component feature from blank samples followed by storing component percent Background Interference - estimations to disk. Then, components can be filtered based on their percentage signal intensity found in the blanks and specified by the user. + for component features from blank samples. + Blank samples in the ``same sequence_segment`` are used to estimate the average Background Intereference for each user specified component. + The Background Intereference Estimates are saved to disk for inspection and re-use. + Then, components can be filtered based on their percentage signal intensity found in the blanks and specified by the user. + Another major processing step in the workflow is the merging of features and injections. Adducts corresponding to the same compound are merged into a single feature. Injections corresponding to a single sample are merged into a single sample. diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst index bebffe325..337c39d5e 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst @@ -41,18 +41,25 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - * LOAD_RAW_DATA - * MAP_CHROMATOGRAMS - * EXTRACT_CHROMATOGRAM_WINDOWS - * ZERO_CHROMATOGRAM_BASELINE - * PICK_MRM_FEATURES - * QUANTIFY_FEATURES - * CHECK_FEATURES - * SELECT_FEATURES - * CALCULATE_MDVS - * ISOTOPIC_CORRECTIONS - * CALCULATE_MDV_ACCURACIES - * STORE_FEATURES +.. table:: GCMS SIM Unknowns workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + EXTRACT_CHROMATOGRAM_WINDOWS + ZERO_CHROMATOGRAM_BASELINE + PICK_MRM_FEATURES + QUANTIFY_FEATURES + CHECK_FEATURES + SELECT_FEATURES + CALCULATE_MDVS + ISOTOPIC_CORRECTIONS + CALCULATE_MDV_ACCURACIES + STORE_FEATURES + ========================================= The workflow pipeline is initialized by loading the raw data followed by mapping the chromatograms to the loaded set of transitions. Once done, diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst index be3cc7a25..e50d951f9 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst @@ -3,7 +3,7 @@ Targeted flux analysis with GC-MS full-scan Agilent This tutorial walks you through the workflow for analyzing targeted full-scan flux analysis using SIM GC-MS data starting from input file generation, to processing the data in SmartPeak, -to reviewing the data in SmartPeak, to reporting the results for later use. +to reviewing the data in SmartPeak, to reporting the results. Objectives ~~~~~~~~~~ @@ -41,18 +41,25 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - * LOAD_RAW_DATA - * MAP_CHROMATOGRAMS - * EXTRACT_CHROMATOGRAM_WINDOWS - * ZERO_CHROMATOGRAM_BASELINE - * PICK_MRM_FEATURES - * QUANTIFY_FEATURES - * CHECK_FEATURES - * SELECT_FEATURES - * CALCULATE_MDVS - * ISOTOPIC_CORRECTIONS - * CALCULATE_MDV_ACCURACIES - * STORE_FEATURES +.. table:: GCMS Full Scan Unknowns workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + EXTRACT_CHROMATOGRAM_WINDOWS + ZERO_CHROMATOGRAM_BASELINE + PICK_MRM_FEATURES + QUANTIFY_FEATURES + CHECK_FEATURES + SELECT_FEATURES + CALCULATE_MDVS + ISOTOPIC_CORRECTIONS + CALCULATE_MDV_ACCURACIES + STORE_FEATURES + ========================================= The workflow pipeline is initialized by loading the raw data followed by mapping the chromatograms to the loaded set of transitions. Once done, diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst index 5fda73850..d79b9bd5a 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst @@ -3,7 +3,7 @@ Targeted flux analysis with LC-MS/MS Agilent Lipidomics This tutorial walks you through the workflow for analyzing targeted flux analysis using LC-MS/MS data starting from input file generation, to processing the data in SmartPeak, -to reviewing the data in SmartPeak, to reporting the results for later use. +to reviewing the data in SmartPeak, to reporting the results. Objectives ~~~~~~~~~~ @@ -41,12 +41,19 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - * LOAD_RAW_DATA - * MAP_CHROMATOGRAMS - * PICK_MRM_FEATURES - * FILTER_FEATURES - * CHECK_FEATURES - * STORE_FEATURES +.. table:: LCMS Unknowns workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + PICK_MRM_FEATURES + FILTER_FEATURES + CHECK_FEATURES + STORE_FEATURES + ========================================= The workflow pipeline is initialized by loading the raw data followed by mapping the chromatograms to the loaded set og transitions. Once done, the peak picking routine diff --git a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst index d02d3e639..7292dd459 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst @@ -44,17 +44,24 @@ added or deleted direclty from SmartPeakGUI. A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - * LOAD_RAW_DATA - * MAP_CHROMATOGRAMS - * EXTRACT_CHROMATOGRAM_WINDOWS - * ZERO_CHROMATOGRAM_BASELINE - * PICK_MRM_FEATURES - * CHECK_FEATURES - * SELECT_FEATURES - * CALCULATE_CALIBRATION - * STORE_QUANTITATION_METHODS - * QUANTIFY_FEATURES - * STORE_FEATURES +.. table:: HPLC UV Standards workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + EXTRACT_CHROMATOGRAM_WINDOWS + ZERO_CHROMATOGRAM_BASELINE + PICK_MRM_FEATURES + CHECK_FEATURES + SELECT_FEATURES + CALCULATE_CALIBRATION + STORE_QUANTITATION_METHODS + QUANTIFY_FEATURES + STORE_FEATURES + ========================================= The calibration curve for each transition's quantitation method can be inspected after all workflow steps have been run, to do so please click on view and then "Calibrators". From the transition tab select Antranilicacid and Indole @@ -91,15 +98,23 @@ can be found in :ref:`Workflow Commands`. The workflow steps for HPLC UV Unknowns are : - * LOAD_RAW_DATA - * MAP_CHROMATOGRAMS - * EXTRACT_CHROMATOGRAM_WINDOWS - * ZERO_CHROMATOGRAM_BASELINE - * PICK_MRM_FEATURES - * QUANTIFY_FEATURES - * CHECK_FEATURES - * SELECT_FEATURES - * STORE_FEATURES + +.. table:: HPLC UV Unknowns workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + EXTRACT_CHROMATOGRAM_WINDOWS + ZERO_CHROMATOGRAM_BASELINE + PICK_MRM_FEATURES + QUANTIFY_FEATURES + CHECK_FEATURES + SELECT_FEATURES + STORE_FEATURES + ========================================= To inspect the features for the selected transition groups, select "Features (line)" from the view menu then open the features tab (can be opened from the view menu as well) to select the "asymetry_factors" and "logSN" diff --git a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst index 4e62ed068..6844bc8cc 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst @@ -47,15 +47,22 @@ added or deleted direclty from SmartPeakGUI. A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - * LOAD_RAW_DATA - * MAP_CHROMATOGRAMS - * PICK_MRM_FEATURES - * CHECK_FEATURES - * SELECT_FEATURES - * CALCULATE_CALIBRATION - * STORE_QUANTITATION_METHODS - * QUANTIFY_FEATURES - * STORE_FEATURES +.. table:: LCMS SRM Standards workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + PICK_MRM_FEATURES + CHECK_FEATURES + SELECT_FEATURES + CALCULATE_CALIBRATION + STORE_QUANTITATION_METHODS + QUANTIFY_FEATURES + STORE_FEATURES + ========================================= The calibration curve for each transition's quantitation method can be inspected after all workflow steps have been run, to do so please click on view and then "Calibrators". From the transition tab select Antranilicacid and Indole @@ -92,13 +99,20 @@ can be found in :ref:`Workflow Commands`. The workflow steps for LC-MS/MS-SRM Unknowns are : - * LOAD_RAW_DATA - * MAP_CHROMATOGRAMS - * PICK_MRM_FEATURES - * QUANTIFY_FEATURES - * CHECK_FEATURES - * SELECT_FEATURES - * STORE_FEATURES +.. table:: LCMS SRM Unknowns workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + PICK_MRM_FEATURES + QUANTIFY_FEATURES + CHECK_FEATURES + SELECT_FEATURES + STORE_FEATURES + ========================================= To inspect the features for the selected transition groups, select "Features (line)" from the view menu then open the features tab (can be opened from the view menu as well) to select the "asymetry_factors" and "logSN" From c3cc95626e2eb5d5f7c4a461d3b362c4f9d8d6f7 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 15:29:20 -0800 Subject: [PATCH 23/44] wip: fixing tables in tutorials... --- .../Targeted_quantitation_with_HPLC_data.rst | 68 +++++++++---------- 1 file changed, 34 insertions(+), 34 deletions(-) diff --git a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst index 7292dd459..8d5139e3b 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst @@ -44,24 +44,24 @@ added or deleted direclty from SmartPeakGUI. A detailed explanation of each command step can be found in :ref:`Workflow Commands`. -.. table:: HPLC UV Standards workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - EXTRACT_CHROMATOGRAM_WINDOWS - ZERO_CHROMATOGRAM_BASELINE - PICK_MRM_FEATURES - CHECK_FEATURES - SELECT_FEATURES - CALCULATE_CALIBRATION - STORE_QUANTITATION_METHODS - QUANTIFY_FEATURES - STORE_FEATURES - ========================================= + .. table:: HPLC UV Standards workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + EXTRACT_CHROMATOGRAM_WINDOWS + ZERO_CHROMATOGRAM_BASELINE + PICK_MRM_FEATURES + CHECK_FEATURES + SELECT_FEATURES + CALCULATE_CALIBRATION + STORE_QUANTITATION_METHODS + QUANTIFY_FEATURES + STORE_FEATURES + ========================================= The calibration curve for each transition's quantitation method can be inspected after all workflow steps have been run, to do so please click on view and then "Calibrators". From the transition tab select Antranilicacid and Indole @@ -99,22 +99,22 @@ can be found in :ref:`Workflow Commands`. The workflow steps for HPLC UV Unknowns are : -.. table:: HPLC UV Unknowns workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - EXTRACT_CHROMATOGRAM_WINDOWS - ZERO_CHROMATOGRAM_BASELINE - PICK_MRM_FEATURES - QUANTIFY_FEATURES - CHECK_FEATURES - SELECT_FEATURES - STORE_FEATURES - ========================================= + .. table:: HPLC UV Unknowns workflow commands + :widths: auto + + ========================================= + Workflow command + ========================================= + LOAD_RAW_DATA + MAP_CHROMATOGRAMS + EXTRACT_CHROMATOGRAM_WINDOWS + ZERO_CHROMATOGRAM_BASELINE + PICK_MRM_FEATURES + QUANTIFY_FEATURES + CHECK_FEATURES + SELECT_FEATURES + STORE_FEATURES + ========================================= To inspect the features for the selected transition groups, select "Features (line)" from the view menu then open the features tab (can be opened from the view menu as well) to select the "asymetry_factors" and "logSN" From ae727f8aacf210c9cd52315e26ee274eb0e44b25 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 21:18:39 -0800 Subject: [PATCH 24/44] wip: fixing tables in tutorials... --- .../Targeted_quantitation_with_HPLC_data.rst | 63 +++++++++---------- 1 file changed, 28 insertions(+), 35 deletions(-) diff --git a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst index 8d5139e3b..e7faa7610 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst @@ -44,24 +44,21 @@ added or deleted direclty from SmartPeakGUI. A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - .. table:: HPLC UV Standards workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - EXTRACT_CHROMATOGRAM_WINDOWS - ZERO_CHROMATOGRAM_BASELINE - PICK_MRM_FEATURES - CHECK_FEATURES - SELECT_FEATURES - CALCULATE_CALIBRATION - STORE_QUANTITATION_METHODS - QUANTIFY_FEATURES - STORE_FEATURES - ========================================= + .. list-table:: workflow_HPLC_UV_Standards + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - MAP_CHROMATOGRAMS + * - EXTRACT_CHROMATOGRAM_WINDOWS + * - ZERO_CHROMATOGRAM_BASELINE + * - PICK_MRM_FEATURES + * - CHECK_FEATURES + * - SELECT_FEATURES + * - CALCULATE_CALIBRATION + * - STORE_QUANTITATION_METHODS + * - QUANTIFY_FEATURES + * - STORE_FEATURES The calibration curve for each transition's quantitation method can be inspected after all workflow steps have been run, to do so please click on view and then "Calibrators". From the transition tab select Antranilicacid and Indole @@ -98,23 +95,19 @@ can be found in :ref:`Workflow Commands`. The workflow steps for HPLC UV Unknowns are : - - .. table:: HPLC UV Unknowns workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - EXTRACT_CHROMATOGRAM_WINDOWS - ZERO_CHROMATOGRAM_BASELINE - PICK_MRM_FEATURES - QUANTIFY_FEATURES - CHECK_FEATURES - SELECT_FEATURES - STORE_FEATURES - ========================================= + .. list-table:: workflow_HPLC_UV_Unknowns + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - MAP_CHROMATOGRAMS + * - EXTRACT_CHROMATOGRAM_WINDOWS + * - ZERO_CHROMATOGRAM_BASELINE + * - PICK_MRM_FEATURES + * - QUANTIFY_FEATURES + * - CHECK_FEATURES + * - SELECT_FEATURES + * - STORE_FEATURES To inspect the features for the selected transition groups, select "Features (line)" from the view menu then open the features tab (can be opened from the view menu as well) to select the "asymetry_factors" and "logSN" From 595555b37137184d0501e66600f03d2c87da011e Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 21:32:25 -0800 Subject: [PATCH 25/44] fix: removed instrument specifics in tutorial names --- .../Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst | 10 ++++++++-- ...eted_flux_analysis_with_GC-MS_full-scan_Agilent.rst | 10 ++++++++-- ...d_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst | 10 ++++++++-- .../tutorials/Targeted_quantitation_with_HPLC_data.rst | 8 ++++---- 4 files changed, 28 insertions(+), 10 deletions(-) diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst index 337c39d5e..d0a517802 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst @@ -1,5 +1,5 @@ -Targeted flux analysis with GC-MS SIM Agilent ---------------------------------------------- +Targeted flux analysis using GC-MS SIM acquisition +-------------------------------------------------- This tutorial walks you through the workflow for analyzing targeted flux analysis using SIM GC-MS/MS data starting from input file generation, to processing the data in SmartPeak, @@ -18,6 +18,12 @@ The Workflows include #. Processing Unknowns #. Reviewing the results +Notes +~~~~~ + +The algorithm parameters used in the following workflows have been highly tuned for feature detection using an Agilent GC and single quad system. +With that said, we have found the algorithm parameters to generalize well to most gas chromatography coupled to mass spectrometry systems. + Steps ~~~~~ diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst index e50d951f9..7daafe918 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst @@ -1,5 +1,5 @@ -Targeted flux analysis with GC-MS full-scan Agilent ---------------------------------------------------- +Targeted flux analysis using GC-MS full-scan acquisition +-------------------------------------------------------- This tutorial walks you through the workflow for analyzing targeted full-scan flux analysis using SIM GC-MS data starting from input file generation, to processing the data in SmartPeak, @@ -18,6 +18,12 @@ The Workflows include #. Processing Unknowns #. Reviewing the results +Notes +~~~~~ + +The algorithm parameters used in the following workflows have been highly tuned for feature detection using an Agilent GC and single quad system. +With that said, we have found the algorithm parameters to generalize well to most gas chromatography coupled to mass spectrometry systems. + Steps ~~~~~ diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst index d79b9bd5a..69226afb7 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst @@ -1,5 +1,5 @@ -Targeted flux analysis with LC-MS/MS Agilent Lipidomics -------------------------------------------------------- +Targeted flux analysis using LC-MS/MS-SRM acquisition +----------------------------------------------------- This tutorial walks you through the workflow for analyzing targeted flux analysis using LC-MS/MS data starting from input file generation, to processing the data in SmartPeak, @@ -18,6 +18,12 @@ The Workflows include #. Processing Unknowns #. Reviewing the results +Notes +~~~~~ + +The algorithm parameters used in the following workflows have been highly tuned for feature detection using tan Agilent HPLC and triple quad systems. +With that said, we have found the algorithm parameters to generalize well to most liquid chromatography coupled to mass spectrometry systems. + Steps ~~~~~ diff --git a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst index e7faa7610..e302e6421 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst @@ -1,5 +1,5 @@ -Targeted quantitation with HPLC data ------------------------------------- +Targeted quantitation using HPLC IR and UV acquisition +------------------------------------------------------ This tutorial walks you through the workflow for analyzing targeted HPLC data starting from input file generation, to processing the data in SmartPeak, @@ -44,7 +44,7 @@ added or deleted direclty from SmartPeakGUI. A detailed explanation of each command step can be found in :ref:`Workflow Commands`. - .. list-table:: workflow_HPLC_UV_Standards + .. list-table:: workflow_HPLC_UV_Standards.csv :header-rows: 1 * - workflow_step @@ -95,7 +95,7 @@ can be found in :ref:`Workflow Commands`. The workflow steps for HPLC UV Unknowns are : - .. list-table:: workflow_HPLC_UV_Unknowns + .. list-table:: workflow_HPLC_UV_Unknowns.csv :header-rows: 1 * - workflow_step From 56e6d63e695c7f0a9e3e482f70fd352101ffdaf0 Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 21:56:58 -0800 Subject: [PATCH 26/44] fix: broken tables in the tutorials --- ...d_FIA-MS_analysis_with_Thermo_Orbitrap.rst | 37 ++++++------- ...d_flux_analysis_with_GC-MS_SIM_Agilent.rst | 35 ++++++------ ..._analysis_with_GC-MS_full-scan_Agilent.rst | 35 ++++++------ ...alysis_with_LC-MSMS_Agilent_Lipidomics.rst | 23 ++++---- ...ation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst | 54 +++++++++---------- 5 files changed, 83 insertions(+), 101 deletions(-) diff --git a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst index af0ef9b15..3b375047e 100644 --- a/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst +++ b/docs/guide/tutorials/Non-targeted_FIA-MS_analysis_with_Thermo_Orbitrap.rst @@ -81,26 +81,23 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. -.. table:: FIAMS workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - EXTRACT_SPECTRA_WINDOWS - MERGE_SPECTRA - PICK_MS1_FEATURES - SEARCH_ACCURATE_MASS - STORE_ANNOTATIONS - STORE_FEATURES - ESTIMATE_FEATURE_BACKGROUND_INTERFERENCES - STORE_FEATURE_BACKGROUND_ESTIMATIONS - FILTER_FEATURES_BACKGROUND_INTERFERENCES - MERGE_FEATURES - MERGE_INJECTIONS - STORE_FEATURES_SAMPLE_GROUP - ========================================= + .. list-table:: workflow_FIAMS_Unknowns.csv + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - EXTRACT_SPECTRA_WINDOWS + * - MERGE_SPECTRA + * - PICK_MS1_FEATURES + * - SEARCH_ACCURATE_MASS + * - STORE_ANNOTATIONS + * - STORE_FEATURES + * - ESTIMATE_FEATURE_BACKGROUND_INTERFERENCES + * - STORE_FEATURE_BACKGROUND_ESTIMATIONS + * - FILTER_FEATURES_BACKGROUND_INTERFERENCES + * - MERGE_FEATURES + * - MERGE_INJECTIONS + * - STORE_FEATURES_SAMPLE_GROUP The workflow pipeline is initialized by loading the raw data followed by extracting the spectra windows based on the given parameters by the user diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst index d0a517802..7c247d9f4 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst @@ -47,25 +47,22 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. -.. table:: GCMS SIM Unknowns workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - EXTRACT_CHROMATOGRAM_WINDOWS - ZERO_CHROMATOGRAM_BASELINE - PICK_MRM_FEATURES - QUANTIFY_FEATURES - CHECK_FEATURES - SELECT_FEATURES - CALCULATE_MDVS - ISOTOPIC_CORRECTIONS - CALCULATE_MDV_ACCURACIES - STORE_FEATURES - ========================================= + .. list-table:: workflow_GCMSSIM_Flux_Unknowns.csv + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - MAP_CHROMATOGRAMS + * - EXTRACT_CHROMATOGRAM_WINDOWS + * - ZERO_CHROMATOGRAM_BASELINE + * - PICK_MRM_FEATURES + * - QUANTIFY_FEATURES + * - CHECK_FEATURES + * - SELECT_FEATURES + * - CALCULATE_MDVS + * - ISOTOPIC_CORRECTIONS + * - CALCULATE_MDV_ACCURACIES + * - STORE_FEATURES The workflow pipeline is initialized by loading the raw data followed by mapping the chromatograms to the loaded set of transitions. Once done, diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst index 7daafe918..2f5c4a148 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst @@ -47,25 +47,22 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. -.. table:: GCMS Full Scan Unknowns workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - EXTRACT_CHROMATOGRAM_WINDOWS - ZERO_CHROMATOGRAM_BASELINE - PICK_MRM_FEATURES - QUANTIFY_FEATURES - CHECK_FEATURES - SELECT_FEATURES - CALCULATE_MDVS - ISOTOPIC_CORRECTIONS - CALCULATE_MDV_ACCURACIES - STORE_FEATURES - ========================================= + .. list-table:: workflow_GCMSFullScan_Flux_Unknowns.csv + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - MAP_CHROMATOGRAMS + * - EXTRACT_CHROMATOGRAM_WINDOWS + * - ZERO_CHROMATOGRAM_BASELINE + * - PICK_MRM_FEATURES + * - QUANTIFY_FEATURES + * - CHECK_FEATURES + * - SELECT_FEATURES + * - CALCULATE_MDVS + * - ISOTOPIC_CORRECTIONS + * - CALCULATE_MDV_ACCURACIES + * - STORE_FEATURES The workflow pipeline is initialized by loading the raw data followed by mapping the chromatograms to the loaded set of transitions. Once done, diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst index 69226afb7..e095d2be2 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst @@ -47,19 +47,16 @@ added or deleted direclty from SmartPeakGUI within the "workflow" tap in the rig A detailed explanation of each command step can be found in :ref:`Workflow Commands`. -.. table:: LCMS Unknowns workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - PICK_MRM_FEATURES - FILTER_FEATURES - CHECK_FEATURES - STORE_FEATURES - ========================================= + .. list-table:: workflow_LCMS_Flux_Unknowns.csv + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - MAP_CHROMATOGRAMS + * - PICK_MRM_FEATURES + * - FILTER_FEATURES + * - CHECK_FEATURES + * - STORE_FEATURES The workflow pipeline is initialized by loading the raw data followed by mapping the chromatograms to the loaded set og transitions. Once done, the peak picking routine diff --git a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst index 6844bc8cc..3979d7a08 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst @@ -47,22 +47,19 @@ added or deleted direclty from SmartPeakGUI. A detailed explanation of each command step can be found in :ref:`Workflow Commands`. -.. table:: LCMS SRM Standards workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - PICK_MRM_FEATURES - CHECK_FEATURES - SELECT_FEATURES - CALCULATE_CALIBRATION - STORE_QUANTITATION_METHODS - QUANTIFY_FEATURES - STORE_FEATURES - ========================================= + .. list-table:: workflow_LCMSSRM_Standards.csv + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - MAP_CHROMATOGRAMS + * - PICK_MRM_FEATURES + * - CHECK_FEATURES + * - SELECT_FEATURES + * - CALCULATE_CALIBRATION + * - STORE_QUANTITATION_METHODS + * - QUANTIFY_FEATURES + * - STORE_FEATURES The calibration curve for each transition's quantitation method can be inspected after all workflow steps have been run, to do so please click on view and then "Calibrators". From the transition tab select Antranilicacid and Indole @@ -99,20 +96,17 @@ can be found in :ref:`Workflow Commands`. The workflow steps for LC-MS/MS-SRM Unknowns are : -.. table:: LCMS SRM Unknowns workflow commands - :widths: auto - - ========================================= - Workflow command - ========================================= - LOAD_RAW_DATA - MAP_CHROMATOGRAMS - PICK_MRM_FEATURES - QUANTIFY_FEATURES - CHECK_FEATURES - SELECT_FEATURES - STORE_FEATURES - ========================================= + .. list-table:: workflow_LCMSSRM_Unknowns.csv + :header-rows: 1 + + * - workflow_step + * - LOAD_RAW_DATA + * - MAP_CHROMATOGRAMS + * - PICK_MRM_FEATURES + * - QUANTIFY_FEATURES + * - CHECK_FEATURES + * - SELECT_FEATURES + * - STORE_FEATURES To inspect the features for the selected transition groups, select "Features (line)" from the view menu then open the features tab (can be opened from the view menu as well) to select the "asymetry_factors" and "logSN" From ed59b6ab48f1b7f51aa8b3805e21f2becd0164ac Mon Sep 17 00:00:00 2001 From: dmccloskey Date: Wed, 21 Dec 2022 22:13:45 -0800 Subject: [PATCH 27/44] feat: updated all tutorial acquisition schematics --- ...C-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst | 4 ++-- .../Non-targeted_LC-MSMS_DIA_analysis.rst | 4 ++-- ...ted_flux_analysis_with_GC-MS_SIM_Agilent.rst | 2 ++ ...ux_analysis_with_GC-MS_full-scan_Agilent.rst | 2 ++ ...analysis_with_LC-MSMS_Agilent_Lipidomics.rst | 2 ++ .../Targeted_quantitation_with_HPLC_data.rst | 2 ++ ...itation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst | 4 ++-- images/MassSpecSchemas-GCMSFullScan.png | Bin 0 -> 74610 bytes images/MassSpecSchemas-GCMSSIM.png | Bin 0 -> 76339 bytes images/MassSpecSchemas-GCSIM.png | Bin 0 -> 74466 bytes images/MassSpecSchemas-HPLCUV.png | Bin 0 -> 60465 bytes 11 files changed, 14 insertions(+), 6 deletions(-) create mode 100644 images/MassSpecSchemas-GCMSFullScan.png create mode 100644 images/MassSpecSchemas-GCMSSIM.png create mode 100644 images/MassSpecSchemas-GCSIM.png create mode 100644 images/MassSpecSchemas-HPLCUV.png diff --git a/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst b/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst index d97229b73..db822f888 100644 --- a/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst +++ b/docs/guide/tutorials/Non-targeted_LC-MSMS_DDA_analysis_with_Thermo_Orbitrap.rst @@ -1,12 +1,12 @@ Non-targeted analysis using LC-MS/MS DDA acquisition ---------------------------------------------------- -.. image:: ../../images/MassSpecSchemas-DDA.png - This tutorial walks you through the workflow for analyzing non-targeted liquid chromatography high resolution mass spectrometry (LC-MS/MS) data-dependent acquisition (DDA) data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results. +.. image:: ../../images/MassSpecSchemas-DDA.png + Objectives ~~~~~~~~~~ diff --git a/docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst b/docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst index ecf50c335..ce88c714e 100644 --- a/docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst +++ b/docs/guide/tutorials/Non-targeted_LC-MSMS_DIA_analysis.rst @@ -1,12 +1,12 @@ Non-targeted analysis using LC-MS/MS DIA acquisition ---------------------------------------------------- -.. image:: ../../images/MassSpecSchemas-DIA.png - This tutorial walks you through the workflow for analyzing non-targeted liquid chromatography high resolution mass spectrometry (LC-MS/MS) data-independent acquisition (DIA) data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results. +.. image:: ../../images/MassSpecSchemas-DIA.png + Objectives ~~~~~~~~~~ diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst index 7c247d9f4..6f99f2a99 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_SIM_Agilent.rst @@ -5,6 +5,8 @@ This tutorial walks you through the workflow for analyzing targeted flux analysi using SIM GC-MS/MS data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results for later use. +.. image:: ../../images/MassSpecSchemas-GCMSSIM.png + Objectives ~~~~~~~~~~ diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst index 2f5c4a148..a516eea83 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_GC-MS_full-scan_Agilent.rst @@ -5,6 +5,8 @@ This tutorial walks you through the workflow for analyzing targeted full-scan fl using SIM GC-MS data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results. +.. image:: ../../images/MassSpecSchemas-GCMSFullScan.png + Objectives ~~~~~~~~~~ diff --git a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst index e095d2be2..afbe949c1 100644 --- a/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst +++ b/docs/guide/tutorials/Targeted_flux_analysis_with_LC-MSMS_Agilent_Lipidomics.rst @@ -5,6 +5,8 @@ This tutorial walks you through the workflow for analyzing targeted flux analysi using LC-MS/MS data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results. +.. image:: ../../images/MassSpecSchemas-SRM.png + Objectives ~~~~~~~~~~ diff --git a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst index e302e6421..978411601 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_HPLC_data.rst @@ -5,6 +5,8 @@ This tutorial walks you through the workflow for analyzing targeted HPLC data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results. +.. image:: ../../images/MassSpecSchemas-HPLCUV.png + Objectives ~~~~~~~~~~ diff --git a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst index 3979d7a08..51f78916c 100644 --- a/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst +++ b/docs/guide/tutorials/Targeted_quantitation_with_LC-MSMS_5500_QTRAP_RapidRIP.rst @@ -1,12 +1,12 @@ Targeted quantitation using LC-MS/MS-SRM acquisition ---------------------------------------------------- -.. image:: ../../images/MassSpecSchemas-SRM.png - This tutorial walks you through the workflow for analyzing targeted single reaction monitoring (SRM) data starting from input file generation, to processing the data in SmartPeak, to reviewing the data in SmartPeak, to reporting the results. +.. image:: ../../images/MassSpecSchemas-SRM.png + Objectives ~~~~~~~~~~ diff --git a/images/MassSpecSchemas-GCMSFullScan.png b/images/MassSpecSchemas-GCMSFullScan.png new file mode 100644 index 0000000000000000000000000000000000000000..dc0e7203fb71b079d238cbf4fec2af1c4a14352c GIT binary patch literal 74610 zcmeFYXH-*N*ER~Gq9|ZN5katk^d`Myp#-E!?;-+HLhn^YK}7+PUR6SGg7g*?6(RI0 zgd$QxM+lt&-`w8sH_q=f&aX4Z>v*1VV`L|LuQk^-uQKyeQ(cLg>LL{x85uQ7`OZBu 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