MassSpecGym: A benchmark for the discovery and identification of molecules

Autor: Bushuiev, Roman, Bushuiev, Anton, de Jonge, Niek F., Young, Adamo, Kretschmer, Fleming, Samusevich, Raman, Heirman, Janne, Wang, Fei, Zhang, Luke, Dührkop, Kai, Ludwig, Marcus, Haupt, Nils A., Kalia, Apurva, Brungs, Corinna, Schmid, Robin, Greiner, Russell, Wang, Bo, Wishart, David S., Liu, Li-Ping, Rousu, Juho, Bittremieux, Wout, Rost, Hannes, Mak, Tytus D., Hassoun, Soha, Huber, Florian, van der Hooft, Justin J. J., Stravs, Michael A., Böcker, Sebastian, Sivic, Josef, Pluskal, Tomáš

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of molecular st

Externí odkaz: http://arxiv.org/abs/2410.23326

Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools.

Autor: de Jonge, Niek F.¹ (AUTHOR), Mildau, Kevin² (AUTHOR), Meijer, David¹ (AUTHOR), Louwen, Joris J. R.¹ (AUTHOR), Bueschl, Christoph² (AUTHOR), Huber, Florian³ (AUTHOR), van der Hooft, Justin J. J.^1,4 (AUTHOR) justin.vanderhooft@wur.nl

Publikováno v: Metabolomics. Dec2022, Vol. 18 Issue 12, p1-22. 22p.

Correction to: Studying Plant Specialized Metabolites Using Computational Metabolomics Strategies.

Autor: Mutabdžija L; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia.; Department of Genetics and Microbiology, Faculty of Science, Charles University, Prague, Czechia., Myoli A; Department of Biochemistry, University of Johannesburg, Johannesburg, South Africa., de Jonge NF; Bioinformatics Group, Wageningen University & Research, Wageningen, the Netherlands., Damiani T; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia., Schmid R; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia., van der Hooft JJJ; Department of Biochemistry, University of Johannesburg, Johannesburg, South Africa.; Bioinformatics Group, Wageningen University & Research, Wageningen, the Netherlands., Tugizimana F; Department of Biochemistry, University of Johannesburg, Johannesburg, South Africa.; International Research and Development Division, Omnia Group, Ltd, Johannesburg, South Africa., Pluskal T; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia. tomas.pluskal@uochb.cas.cz.

Publikováno v: Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2024; Vol. 2788, pp. C1-C2.