iMet-Q: A User-Friendly Tool for Label-Free Metabolomics Quantitation Using Dynamic Peak-Width Determination

PloS One
Hui-Yin ChangTing-Yi Sung

Abstract

Efficient and accurate quantitation of metabolites from LC-MS data has become an important topic. Here we present an automated tool, called iMet-Q (intelligent Metabolomic Quantitation), for label-free metabolomics quantitation from high-throughput MS1 data. By performing peak detection and peak alignment, iMet-Q provides a summary of quantitation results and reports ion abundance at both replicate level and sample level. Furthermore, it gives the charge states and isotope ratios of detected metabolite peaks to facilitate metabolite identification. An in-house standard mixture and a public Arabidopsis metabolome data set were analyzed by iMet-Q. Three public quantitation tools, including XCMS, MetAlign, and MZmine 2, were used for performance comparison. From the mixture data set, seven standard metabolites were detected by the four quantitation tools, for which iMet-Q had a smaller quantitation error of 12% in both profile and centroid data sets. Our tool also correctly determined the charge states of seven standard metabolites. By searching the mass values for those standard metabolites against Human Metabolome Database, we obtained a total of 183 metabolite candidates. With the isotope ratios calculated by iMet-Q, 49% (89 ou...Continue Reading

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Citations

May 27, 2020·Molecular Reproduction and Development·Kaustubh K SarafAyyasamy Manimaran
Jan 20, 2019·International Journal of Molecular Sciences·Anna PiaseckaMaciej Stobiecki
Dec 19, 2019·Metabolites·Ali RazzaqFozia Saleem
Jul 24, 2020·Analytical Methods : Advancing Methods and Applications·Ivan PlyushchenkoIgor Rodin
Jun 18, 2017·Electrophoresis·Biswapriya B MisraDmitry Grapov
Jan 21, 2021·Analytical Chemistry·Hui-Yin ChangJamey D Young

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Software Mentioned

Metab
ProteoWizard
MassHunter
MZmine2
Xcalibur
Excel
Windows
Windows series
MultiQuant
MATLAB dendrogram function

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