Chemically informed analyses of metabolomics mass spectrometry data with Qemistree

Untargeted mass spectrometry is employed to detect small molecules in complex biospecimens, generating data that are difficult to interpret. We developed Qemistree, a data exploration strategy based on the hierarchical organization of molecular fingerprints predicted from fragmentation spectra. Qemi...

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Publicado en:Nat Chem Biol
Autores principales: Tripathi, Anupriya, Vázquez-Baeza, Yoshiki, Gauglitz, Julia M., Wang, Mingxun, Dührkop, Kai, Nothias-Esposito, Mélissa, Acharya, Deepa D., Ernst, Madeleine, van der Hooft, Justin J.J., Zhu, Qiyun, McDonald, Daniel, Brejnrod, Asker D., Gonzalez, Antonio, Handelsman, Jo, Fleischauer, Markus, Ludwig, Marcus, Böcker, Sebastian, Nothias, Louis-Félix, Knight, Rob, Dorrestein, Pieter C.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2020
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Article
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC8189545/
https://ncbi.nlm.nih.gov/pubmed/33199911
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41589-020-00677-3
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