Preprocessing of Gas Chromatography-Mass Spectrometry (GC-MS) data
Overview
Package for the detection of molecules in complex mixtures of compounds. It creates an initial_DATA matrix from several GC-MS analyses by collecting and assembling the information from chromatograms and mass spectra (MS.DataCreation), It can read several format (ASCII, CDF, mzML, mzXML or mzData).It tests for the best unsupervised clustering method to group similar mass spectra into molecules (MS.test.clust).It runs the optimal unsupervised clustering method on the initial_DATA matrix, identifies the optimal number of clusters, produces different files for facilitating the quality control and identification of putative molecules, and returns fingerprinting or profiling matrices (MS.clust).It converts output files from MS.clust for NIST mass spectral library search and ARISTO webtool search
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- Help pages
- 15includes a package overview page
- Examples that run
- 57%8 run in a plain check · 6 never run
- Exported functions with examples
- 100%
- Documented parameters
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People & History
Maintainer since at least 5.3.3 (2013)
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- RR 4.0.0 released · 2020-04-24
- archivedRemoved from CRAN2019-06-02requires non-portable package 'mzR' from BioC
- RR 3.6.0 released · 2019-04-26
- RR 3.5.0 released · 2018-04-23
- RR 3.4.0 released · 2017-04-21
- RR 3.3.0 released · 2016-05-03
- RR 3.2.0 released · 2015-04-16
- RR 3.1.0 released · 2014-04-10
- RR 3.0.0 released · 2013-04-03
- 5.3.32013-03-18 · diff ↗
- 5.3.12012-05-12 · diff ↗
- 5.3
- RR 2.15.0 released · 2012-03-30
- RR 2.14.0 released · 2011-10-31
- 5.22011-09-06
- RR 2.13.0 released · 2011-04-13
Package metadata
- First published
- 2011-09-06
- Total releases
- 4 / 15 yrs
- License
- GPL-2 OSI
- Bundled data
- 149 KB / 4 files
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It points to 10.1093/bioinformatics/bts427.
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