diff --git a/resources/pipeline.config b/resources/pipeline.config index e69de29..1dc263b 100644 --- a/resources/pipeline.config +++ b/resources/pipeline.config @@ -0,0 +1,117 @@ +// +// A sample pipeline.config for running the TEI-REX DIA Nextflow workflow. +// +// See https://nf-skyline-dia-ms.readthedocs.io/en/latest/workflow_options.html +// for a complete description of all parameters. +// +// Send questions, comments, ideas, bug reports, etc, to: +// Michael Riffle +// + +// params will need changed per workflow run +params { + + // the data to be processed. + + // note: files and directories may specify a local file or a PanoramaWeb WebDAV directory/file + // Example local file: + // spectral_library = '/path/to/file.dlib' + // + // Example PanoramaWeb WebDAV location: + // spectral_library = 'https://panoramaweb.org/_webdav/DIRECTORY/RawFiles/file.dlib' + + // the data to be quantified (e.g., wide window data) + quant_spectra_dir = '/path/to/wide_window_data' + + // which files in this directory to use, default: all raw files + //quant_spectra_glob = '*.raw' + + // Optional: the data to be used to generate a chromatogram library (elib) + // if missing the chromatogram library step will be skipped + chromatogram_library_spectra_dir = '/path/to/narrow_window_data' + + // which files in this directory to use, default: all raw files + //chromatogram_library_spectra_glob = '*.raw' + + // spectral library used for searching + spectral_library = '/path/to/file.dlib' + + // the background FASTA file + fasta = '/path/to/file.fasta' + + // the search engine to use, must be one of 'diann' or 'encyclopedia' + search_engine = 'encyclopedia' + + // options for msconvert + msconvert.do_demultiplex = true; // whether or not to demultiplex with msconvert + msconvert.do_simasspectra = true; // whether or not to do simAsSpectra with msconvert + + // default parameters for Encyclopedia searches, can be overridden + encyclopedia.chromatogram.params = '-enableAdvancedOptions -v2scoring' + encyclopedia.quant.params = '-enableAdvancedOptions -v2scoring' + + // whether or not to save the output from encyclopedia running on individual raw/mzML + // files (e.g. .dia or .features.txt files) to the results directory + // the generated chromatogram library (elib) will always be saved, regardless of this setting + encyclopedia.save_output = false + + // Optional: the skyline template file used to create final skyline document + // if missing, commented out, or set to null, a default document will be used + //skyline_template_file = './template.sky.zip' + + // replicate metadata + // Can be in csv or tsv format. + // Each row in the file represents a replicate. + // The first column should have the heading 'Replicate' and the values in the column should + // match the raw file base names. There should be an additional column for each metadata + // variable. The column header is the name of the variable and the values in the column are + // the annotations corresponding to each replicate. + replicate_metadata = null + + // Skip QC report generation + qc_report.skip = false + + // List of protein names to plot retention times for + qc_report.standard_proteins = null + + // List of metadata variables to color PCA plots by + qc_report.color_vars = null + + // Export matrices of normalized precursor and protein quantities? + qc_report.export_tables = false + + // receive email when done at this address + // note: the email config at the end of this file must be set up for this to work + // if commented out (default), no attempt to send email will be made + //email = 'email@host.com' +} + +// if running jobs locally change these to match system capabilities +profiles { + + // "standard" is the profile used when the steps of the workflow are run + // locally on your computer. These parameters should be changed to match + // your system resources (that you are willing to devote to running + // workflow jobs). + standard { + params.max_memory = '8.GB' + params.max_cpus = 4 + params.max_time = '240.h' + + params.mzml_cache_directory = '/data/mass_spec/nextflow/nf-skyline-dia-ms/mzml_cache' + params.panorama_cache_directory = '/data/mass_spec/nextflow/panorama/raw_cache' + } +} + +// advanced config: change settings to match your email provider to send emails +mail { + from = 'address@host.com' + smtp.host = 'smtp.host.com' + smtp.port = 587 + smtp.user = 'smpt_user' + smtp.password = 'smtp_password' + smtp.auth = true + smtp.starttls.enable = true + smtp.starttls.required = false + mail.smtp.ssl.protocols = 'TLSv1.2' +} \ No newline at end of file