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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Udgivet i:Nat Chem Biol
Main Authors: 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.
Format: Artigo
Sprog:Inglês
Udgivet: 2020
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Article
Online adgang: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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