Motivation: High-resolution mass spectrometry permits simultaneous detection of thousands of different metabolites in biological samples; however, their automated annotation still presents a challenge due to the limited number of tailored computational solutions freely available to the scientific community. Results: Here, we introduce ChemDistiller, a customizable engine that combines automated large-scale annotation of metabolites using tandem MS data with a compiled database containing tens of millions of compounds with pre-calculated 'fingerprints' and fragmentation patterns. Our tests using publicly and commercially available tandem MS spectra for reference compounds show retrievals rates comparable to or exceeding the ones obtainable by the current state-of-the-art solutions in the field while offering higher throughput, scalability and processing speed. Availability and implementation: Source code freely available for download at https://bitbucket.org/iAnalytica/chemdistillerpython. Supplementary information: Supplementary data are available at Bioinformatics online.
Motivation: High-resolution mass spectrometry permits simultaneous detection of thousands of different metabolites in biological samples; however, their automated annotation still presents a challenge due to the limited number of tailored computational solutions freely available to the scientific community. Results: Here, we introduce ChemDistiller, a customizable engine that combines automated large-scale annotation of metabolites using tandem MS data with a compiled database containing tens of millions of compounds with pre-calculated 'fingerprints' and fragmentation patterns. Our tests using publicly and commercially available tandem MS spectra for reference compounds show retrievals rates comparable to or exceeding the ones obtainable by the current state-of-the-art solutions in the field while offering higher throughput, scalability and processing speed. Availability and implementation: Source code freely available for download at https://bitbucket.org/iAnalytica/chemdistillerpython. Supplementary information: Supplementary data are available at Bioinformatics online.
Authors: Fei Wang; Dana Allen; Siyang Tian; Eponine Oler; Vasuk Gautam; Russell Greiner; Thomas O Metz; David S Wishart Journal: Nucleic Acids Res Date: 2022-05-24 Impact factor: 19.160
Authors: Anupriya Tripathi; Yoshiki Vázquez-Baeza; Julia M Gauglitz; Mingxun Wang; Kai Dührkop; Mélissa Nothias-Esposito; Deepa D Acharya; Madeleine Ernst; Justin J J van der Hooft; Qiyun Zhu; Daniel McDonald; Asker D Brejnrod; Antonio Gonzalez; Jo Handelsman; Markus Fleischauer; Marcus Ludwig; Sebastian Böcker; Louis-Félix Nothias; Rob Knight; Pieter C Dorrestein Journal: Nat Chem Biol Date: 2020-11-16 Impact factor: 15.040
Authors: Alex Chao; Hussein Al-Ghoul; Andrew D McEachran; Ilya Balabin; Tom Transue; Tommy Cathey; Jarod N Grossman; Randolph R Singh; Elin M Ulrich; Antony J Williams; Jon R Sobus Journal: Anal Bioanal Chem Date: 2020-01-22 Impact factor: 4.142