A software complement to AMDIS for processing GC-MS metabolomic data

Volker Behrends; Gregory D. Tredwell; Jacob G. Bundy

doi:10.1016/j.ab.2011.04.009

A software complement to AMDIS for processing GC-MS metabolomic data

Volker Behrends, Gregory D. Tredwell, Jacob G. Bundy

Research output: Contribution to journal › Article

Abstract

The software package AMDIS performs gas chromatography-mass spectrometry (GC-MS) peak deconvolution but tends to produce false positives and leaves missing values where peaks are found in only a proportion of a set of chromatograms. We have developed a software complement to AMDIS that (i) allows rapid manual inspection of chromatographic peaks across all samples to confirm data quality and (ii) for a given sample set, integrates peak areas across all samples even where AMDIS deconvolution would leave missing values. The freely available package runs within the commercial Matlab environment and is useful where GC-MS is used to profile complex mixtures.

Original language	English
Pages (from-to)	206-208
Journal	Analytical Biochemistry
Volume	415
Issue number	2
DOIs	https://doi.org/10.1016/j.ab.2011.04.009
Publication status	Published - 2011

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10.1016/j.ab.2011.04.009

http://dx.doi.org/10.1016/j.ab.2011.04.009

Cite this

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title = "A software complement to AMDIS for processing GC-MS metabolomic data",

abstract = "The software package AMDIS performs gas chromatography-mass spectrometry (GC-MS) peak deconvolution but tends to produce false positives and leaves missing values where peaks are found in only a proportion of a set of chromatograms. We have developed a software complement to AMDIS that (i) allows rapid manual inspection of chromatographic peaks across all samples to confirm data quality and (ii) for a given sample set, integrates peak areas across all samples even where AMDIS deconvolution would leave missing values. The freely available package runs within the commercial Matlab environment and is useful where GC-MS is used to profile complex mixtures.",

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