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[FBMN] Adding Agilent Support for Single Files #808

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[FBMN] Adding Agilent Support for Single Files #808

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4e7f7b9
removing sirius
mwang87 Nov 29, 2021
005d0dd
updating the tool
mwang87 Nov 29, 2021
a6203cc
using the latest version
mwang87 Nov 29, 2021
c9c2713
updating the commandline and input
mwang87 Nov 29, 2021
816a830
using new cors
mwang87 Nov 29, 2021
ed962c2
removing fingerprint summary
mwang87 Nov 29, 2021
c13e649
removing network creation
mwang87 Nov 29, 2021
6184687
revising output
mwang87 Dec 13, 2021
f5c269d
adding ignore flag
mwang87 Dec 20, 2021
c0b88a6
adding agilent formatter for a single mgf file
mwang87 Jan 21, 2022
5278c6a
bump version
mwang87 Jan 21, 2022
f64dd6d
putting in support for agilent in workflow
mwang87 Jan 21, 2022
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2 changes: 1 addition & 1 deletion feature-based-molecular-networking/Makefile
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Expand Up @@ -3,5 +3,5 @@ include ../Makefile.deploytemplate

WORKFLOW_NAME=feature-based-molecular-networking
TOOL_FOLDER_NAME=feature-based-molecular-networking
WORKFLOW_VERSION=release_28.2
WORKFLOW_VERSION=release_31
WORKFLOW_DESCRIPTION='Feature-Based Molecular Networking (FBMN) is a computational method that bridges popular mass spectrometry data processing tools for LC-MS/MS and molecular networking analysis on GNPS. The supported tools are: MZmine, OpenMS, MS-DIAL, MetaboScape, XCMS, Progenesis QI, and the mzTab-M format. FBMN facilitates the detection of isomers that are separated by chromatographic or ion mobility separation, and provides accurate ion abundances for statistical analysis. Note that FBMN requires processing the mass spectrometry data with a feature detection and alignment tool. For rapid/qualitative analysis, we recommend using classical molecular networking that accepts unprocessed mass spectrometry files. See the FBMN documentation at https://ccms-ucsd.github.io/GNPSDocumentation/featurebasedmolecularnetworking and refer to the "Method and Citation for Manuscripts" on the results page for citations.'
1 change: 1 addition & 0 deletions feature-based-molecular-networking/feature-based-molecular-networking/input.xml
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Expand Up @@ -171,6 +171,7 @@
<option value="XCMS3" label="XCMS"/>
<option value="PROGENESIS" label="Progenesis QI"/>
<option value="MZTABM" label="MzTab-M"/>
<option value="AGILENTMGF" label="Agilent MGF"/>
</options>
<validator type="set"/>
<default value="MZMINE2"/>
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