GNPS Release 30

Change Log

• [New Workflow] In Silico Spectra Generation (#769) @mwang87
• [New Workflow] Creating a usi to mgf converter (#760) @mwang87
• [New Workflow] NP Classifier (#767) @mwang87
• [New Workflow] Adding Falcon Clustering workflow (#775) @mwang87
• [MS2LDA] Update to fix SSL Cert expiration (#780) @mwang87
• [MZVault Conversion] Workflow (#721) @mwang87 @robinschmid
• [Annotate Batch Validator] Refactoring workflow (#766) @mwang87
• [Batch Validator] Creating a merged formatted result that is easier to inspect (#754) @mwang87
• [MSMS Chooser] Removing extraneous error messages (#740) @mwang87
• [MSHub] Addressing Numeric Sample Names (#751) @mwang87
• [Classic Networking] Order of operations when no edges output and setting max shift in networking (#744) @mwang87
• [Classic Networking] Adding Molecular Formula to Library Results (#749) @Adafede
• [Classic Networking] Adding smiles <-> inchi calculations (#748) @Adafede
• [Classic Networking] Adding Citation to input form (#774) @mwang87

GNPS Release 29

Change Log

• [FoodMASST] argument for local file (#758) @robinschmid
• [FoodMASST] Fix with empty files / results (#756) @robinschmid
• [FoodMASST] Adding FoodMASST Portions (#745) @mwang87
• [FoodMASST] Adding Food MASST Tree output (#739) @mwang87
• [FoodMASST] Interactive tree, table of matched food files (#738) @robinschmid
• [FoodMASST] Adding new FOODMasst (#723) @mwang87
• [FoodMASST]: calculate enrichment for every ontology term (#719) @ka-west
• [FBMN] Fixing description writing bug where non-ascii character was used (#714) @mwang87

GNPS Release 28.2

Change Log

• [FBMN] Fixing bugs in top k and missing identifications (#712) @mwang87
• [FBMN/Classical] Top K sorting to make sure top hit gets in the graphml Network (#705) @mwang87
• [Networking] Qiime2 linkout fixes
• [MASST] Fixes for empty output for foodomics

GNPS Release 28.1

Change Log

• [FBMN/Classical] Top K sorting to make sure top hit gets in the graphml Network (#705) @mwang87
• [Networking] Qiime2 linkout fixes

GNPS Release 28

Change Log

Classical

• [CORS] New new CORS service for Qiime2 (#698) @mwang87
• [Networking] Fixing NP Classifier Output (#699) @mwang87
• [Classic Networking] Adding USI to pairs view (#694) @mwang87
• [Classic Molecular Networking] Adding in MSLEVEL into output MGF (#665) @mwang87
• [Classical] Fixing Dereplicator+ Linkout (#659) @mwang87

FBMN

• [FBMN] Bug Fix Top K library matches (#688) @mwang87
• [FBMN] Linking to new plotter hostname (#697) @mwang87
• [FBMN] Adding linkouts to USI for better visualization of alignments (#702) @mwang87

Library Search

• [Library Search] Adding linkouts to GNPS Dashboard (#700) @mwang87
• [Library Search] Updating LInkouts for GNPS Dashboard and USI (#696) @mwang87

MASST

• [MASST] Updating Foodomics results in MASST with new metadata (#685) @mwang87
• [MASST] Bug Fix for MASST Network (#683) @mwang87
• [MASST] Creating Molecular Network from MASST results (#666) @mwang87

Infrastructure

• [Tests] Bug fix and freezing versions (#686) @mwang87

GNPS Release 28 - RC1

Change Log

Classical

• [CORS] New new CORS service for Qiime2 (#698) @mwang87
• [Networking] Fixing NP Classifier Output (#699) @mwang87
• [Classic Networking] Adding USI to pairs view (#694) @mwang87
• [Classic Molecular Networking] Adding in MSLEVEL into output MGF (#665) @mwang87
• [Classical] Fixing Dereplicator+ Linkout (#659) @mwang87

FBMN

• [FBMN] Bug Fix Top K library matches (#688) @mwang87
• [FBMN] Linking to new plotter hostname (#697) @mwang87
• [FBMN] Adding linkouts to USI for better visualization of alignments (#702) @mwang87

Library Search

• [Library Search] Adding linkouts to GNPS Dashboard (#700) @mwang87
• [Library Search] Updating LInkouts for GNPS Dashboard and USI (#696) @mwang87

MASST

• [MASST] Updating Foodomics results in MASST with new metadata (#685) @mwang87
• [MASST] Bug Fix for MASST Network (#683) @mwang87
• [MASST] Creating Molecular Network from MASST results (#666) @mwang87

Infrastructure

• [Tests] Bug fix and freezing versions (#686) @mwang87

Qemistree

• BUG: Removing iTOL in favor of Empress (#647) @mwang87
• update qemistree filename (#668) @anupriyatripathi
• Debug empress integration (#663) @anupriyatripathi

GNPS Release 27

Change Log

MASST

• [MASST] Adding USI Linkouts for LCMS Viewer (#656) @mwang87
• [MASST] Deactivate parameter selection for Find Related Datasets (#632) @lfnothias
• [USI MASST] Batch MASST by USI (#629) @mwang87

Spec2Vec

• [Spec2Vec] Including Spec2Vec Workflow in GNPS (#601) @mwang87

FBMN

• [IIN][FBMN] Method to collapse ion identity networks to single nodes (#649) @mwang87 @robinschmid
• [FBMN] Adding saving the raw edges (#646) @mwang87
• [FBMN] Normalize table option that propogates to all values (#651) @mwang87
• [FBMN] citation in automatic workflow description (#622) @lfnothias
• [FBMN] - adding analog results to download (#621) @mwang87

Classical

• [Classical] Overlay LCMS for Classical Networking (#652) @mwang87
• [Classical/FBMN] Adding LCMS Overlay Linkouts with Per File Quant sizing (#650) @mwang87
• [Classical] Networking linkout targeted ms2 in LCMS Viewer (#648) @mwang87

Batch Validator

• [Batch Validator] Batch Validator Fix for Efficiency (#642) @mwang87

GC/MS

• [GC/MSHub] Adding in RTMean and Linkouts to LCMS Viewer (#641) @mwang87
• [GC] Adding qiime2 output to gc (#637) @mwang87

MSMS Chooser

• [MSMS Chooser] mzml Support (#606) @mwang87 @cmaceves

GNPS Release 26.1

Change Log

• Renaming ChemDir to ChemProp (#620) @mwang87

GNPS Release 26

Change Log

Classical Networking

• adding npclassifier support (#614) @mwang87

Feature Based Molecular Networking

• Integrate Raw Spectra Files and Linkout to LCMS Viewer into FBMN (#611) @mwang87
• Added support for ANSI encoded feature tables (#613) @fzubeil-bdal

GNPS Release 25

Change Log

FBMN

• FBMN new dashboard for plotting (#600) @mwang87

Classical Networking

• Classic networking linkouts lc browser (#599) @mwang87
• Classical Networking New USI Identifiers (#590) @mwang87

ChemDir

• updating column for chemdir (#581) @mwang87

MS2LDA

• Updating MS2LDA tests to have the right parameters (#592) @mwang87

MASST

• Adding USI Links to MASST Searches (#589) @mwang87
• MASST - None Title Fixed (#583) @mwang87