ADAP-GC 3.0: Improved Peak Detection and Deconvolution of Co-eluting Metabolites from GC/TOF-MS Data for Metabolomics Studies

Yan Ni, Mingming Su, Yunping Qiu, Wei Jia, Xiuxia Du

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

ADAP-GC is an automated computational pipeline for untargeted, GC/MS-based metabolomics studies. It takes raw mass spectrometry data as input and carries out a sequence of data processing steps including construction of extracted ion chromatograms, detection of chromatographic peak features, deconvolution of coeluting compounds, and alignment of compounds across samples. Despite the increased accuracy from the original version to version 2.0 in terms of extracting metabolite information for identification and quantitation, ADAP-GC 2.0 requires appropriate specification of a number of parameters and has difficulty in extracting information on compounds that are in low concentration. To overcome these two limitations, ADAP-GC 3.0 was developed to improve both the robustness and sensitivity of compound detection. In this paper, we report how these goals were achieved and compare ADAP-GC 3.0 against three other software tools including ChromaTOF, AnalyzerPro, and AMDIS that are widely used in the metabolomics community.

Original languageEnglish (US)
Pages (from-to)8802-8811
Number of pages10
JournalAnalytical Chemistry
Volume88
Issue number17
DOIs
StatePublished - Sep 6 2016

Fingerprint

Deconvolution
Metabolites
Mass spectrometry
Pipelines
Ions
Specifications
Metabolomics

ASJC Scopus subject areas

  • Analytical Chemistry

Cite this

ADAP-GC 3.0 : Improved Peak Detection and Deconvolution of Co-eluting Metabolites from GC/TOF-MS Data for Metabolomics Studies. / Ni, Yan; Su, Mingming; Qiu, Yunping; Jia, Wei; Du, Xiuxia.

In: Analytical Chemistry, Vol. 88, No. 17, 06.09.2016, p. 8802-8811.

Research output: Contribution to journalArticle

@article{4ef3cbefc26e421f9b187ef1b9a72731,
title = "ADAP-GC 3.0: Improved Peak Detection and Deconvolution of Co-eluting Metabolites from GC/TOF-MS Data for Metabolomics Studies",
abstract = "ADAP-GC is an automated computational pipeline for untargeted, GC/MS-based metabolomics studies. It takes raw mass spectrometry data as input and carries out a sequence of data processing steps including construction of extracted ion chromatograms, detection of chromatographic peak features, deconvolution of coeluting compounds, and alignment of compounds across samples. Despite the increased accuracy from the original version to version 2.0 in terms of extracting metabolite information for identification and quantitation, ADAP-GC 2.0 requires appropriate specification of a number of parameters and has difficulty in extracting information on compounds that are in low concentration. To overcome these two limitations, ADAP-GC 3.0 was developed to improve both the robustness and sensitivity of compound detection. In this paper, we report how these goals were achieved and compare ADAP-GC 3.0 against three other software tools including ChromaTOF, AnalyzerPro, and AMDIS that are widely used in the metabolomics community.",
author = "Yan Ni and Mingming Su and Yunping Qiu and Wei Jia and Xiuxia Du",
year = "2016",
month = "9",
day = "6",
doi = "10.1021/acs.analchem.6b02222",
language = "English (US)",
volume = "88",
pages = "8802--8811",
journal = "Analytical Chemistry",
issn = "0003-2700",
publisher = "American Chemical Society",
number = "17",

}

TY - JOUR

T1 - ADAP-GC 3.0

T2 - Improved Peak Detection and Deconvolution of Co-eluting Metabolites from GC/TOF-MS Data for Metabolomics Studies

AU - Ni, Yan

AU - Su, Mingming

AU - Qiu, Yunping

AU - Jia, Wei

AU - Du, Xiuxia

PY - 2016/9/6

Y1 - 2016/9/6

N2 - ADAP-GC is an automated computational pipeline for untargeted, GC/MS-based metabolomics studies. It takes raw mass spectrometry data as input and carries out a sequence of data processing steps including construction of extracted ion chromatograms, detection of chromatographic peak features, deconvolution of coeluting compounds, and alignment of compounds across samples. Despite the increased accuracy from the original version to version 2.0 in terms of extracting metabolite information for identification and quantitation, ADAP-GC 2.0 requires appropriate specification of a number of parameters and has difficulty in extracting information on compounds that are in low concentration. To overcome these two limitations, ADAP-GC 3.0 was developed to improve both the robustness and sensitivity of compound detection. In this paper, we report how these goals were achieved and compare ADAP-GC 3.0 against three other software tools including ChromaTOF, AnalyzerPro, and AMDIS that are widely used in the metabolomics community.

AB - ADAP-GC is an automated computational pipeline for untargeted, GC/MS-based metabolomics studies. It takes raw mass spectrometry data as input and carries out a sequence of data processing steps including construction of extracted ion chromatograms, detection of chromatographic peak features, deconvolution of coeluting compounds, and alignment of compounds across samples. Despite the increased accuracy from the original version to version 2.0 in terms of extracting metabolite information for identification and quantitation, ADAP-GC 2.0 requires appropriate specification of a number of parameters and has difficulty in extracting information on compounds that are in low concentration. To overcome these two limitations, ADAP-GC 3.0 was developed to improve both the robustness and sensitivity of compound detection. In this paper, we report how these goals were achieved and compare ADAP-GC 3.0 against three other software tools including ChromaTOF, AnalyzerPro, and AMDIS that are widely used in the metabolomics community.

UR - http://www.scopus.com/inward/record.url?scp=84985993575&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84985993575&partnerID=8YFLogxK

U2 - 10.1021/acs.analchem.6b02222

DO - 10.1021/acs.analchem.6b02222

M3 - Article

C2 - 27461032

AN - SCOPUS:84985993575

VL - 88

SP - 8802

EP - 8811

JO - Analytical Chemistry

JF - Analytical Chemistry

SN - 0003-2700

IS - 17

ER -