PeakDecoder enables machine learning-based metabolite annotation and accurate profiling in multidimensional mass spectrometry measurements
Ontology highlight
ABSTRACT:
INSTRUMENT(S): Q Exactive Plus
ORGANISM(S): Rhodosporidium Toruloides Np11 (ncbitaxon:1130832)
SUBMITTER: 
Jon K Magnuson
PROVIDER: MSV000091202 | MassIVE | Fri Feb 03 18:22:00 GMT 2023
REPOSITORIES: MassIVE
Publications
PeakDecoder enables machine learning-based metabolite annotation and accurate profiling in multidimensional mass spectrometry measurements.
Bilbao Aivett A Munoz Nathalie N Kim Joonhoon J Orton Daniel J DJ Gao Yuqian Y Poorey Kunal K Pomraning Kyle R KR Weitz Karl K Burnet Meagan M Nicora Carrie D CD Wilton Rosemarie R Deng Shuang S Dai Ziyu Z Oksen Ethan E Gee Aaron A Fasani Rick A RA Tsalenko Anya A Tanjore Deepti D Gardner James J Smith Richard D RD Michener Joshua K JK Gladden John M JM Baker Erin S ES Petzold Christopher J CJ Kim Young-Mo YM Apffel Alex A Magnuson Jon K JK Burnum-Johnson Kristin E KE
Nature communications 20230428 1
Multidimensional measurements using state-of-the-art separations and mass spectrometry provide advantages in untargeted metabolomics analyses for studying biological and environmental bio-chemical processes. However, the lack of rapid analytical methods and robust algorithms for these heterogeneous data has limited its application. Here, we develop and evaluate a sensitive and high-throughput analytical and computational workflow to enable accurate metabolite profiling. Our workflow combines liq ...[more]
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