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.
authors.affiliation: University of Hawaii Cancer Center , Honolulu, Hawaii 96813, United States.
authors.forename: Yan
authors.initials: Y
authors.lastname: Ni
authors.affiliation: University of Hawaii Cancer Center , Honolulu, Hawaii 96813, United States.
authors.forename: Mingming
authors.initials: M
authors.lastname: Su
authors.affiliation: Albert Einstein College of Medicine , Bronx, New York 10461, United States.
authors.forename: Yunping
authors.initials: Y
authors.lastname: Qiu
authors.affiliation: University of Hawaii Cancer Center , Honolulu, Hawaii 96813, United States.
authors.forename: Wei
authors.initials: W
authors.lastname: Jia
authors.affiliation: University of North Carolina at Charlotte , Charlotte, North Carolina 28223, United States.
authors.forename: Xiuxia
authors.initials: X
authors.lastname: Du
mesh_terms: D001331:Automation; D008401:Gas Chromatography-Mass Spectrometry; D055432:Metabolomics / Q000379:methods*; D012984:Software