DecoMetDIA: Deconvolution of Multiplexed MS/MS Spectra for Metabolite Identification in SWATH-MS based Untargeted Metabolomics


Brief Introduction: SWATH-MS based data independent acquisition mass spectrometry (DIA-MS) technology has been recently developed for untargeted metabolomics due to its capability to acquire all MS2 spectra and high quantitative accuracy. However, software tools for deconvolving multiplexed MS/MS spectra from SWATH-MS with high efficiency and quality are still lacking in untargeted metabolomics. Here, we developed a new software tool, namely, DecoMetDIA, to deconvolve multiplex MS/MS spectra for metabolite identification and support the SWATH based untargeted metabolomics. In DecoMetDIA, it selected multiple model peaks to model the co-eluted and unresolved chromatographic peaks of fragment ions in multiplexed spectra, and decomposed them into a linear combination of the model peaks. DecoMetDIA enabled to reconstruct the MS2 spectra of metabolites from a variety of different biological samples with a high coverage. We also demonstrated that deconvolved MS2 spectra from DecoMetDIA were of high accuracy through the comparison to the experimental MS2 spectra from data dependent acquisition (DDA). Finally, about 90% of deconvolved MS2 spectra in various biological samples were successfully annotated using annotation software tools such as MetDNA and Sirius. This proved that the deconvolved MS2 spectra obtained from DecoMetDIA were accurate and valid for metabolite identification and structural elucidation.




Availability:  https://github.com/ZhuMSLab/DecoMetDIA


Publication

1. Y. Yin†, R. Wang †, Y. Cai, Z. Wang, and Z.-J. Zhu* (Corresponding Author), DecoMetDIA: Deconvolution of Multiplexed MS/MS Spectra for Metabolite Identification in SWATH-MS based Untargeted Metabolomics,Analytical Chemistry, 201991, 11897-11904