Chemically-informed Analyses of Metabolomics Mass Spectrometry Data with Qemistree

Tripathi, A.; Vazquez-Baeza, Y.; Gauglitz, J. M.; Wang, M.; Duhrkop, K.; Esposito-Nothias, M.; Acharya, D.; Ernst, M.; van der Hooft, J. J. J.; Zhu, Q.; McDonald, D.; Gonzalez, A.; Handelsman, J.; Fleischauer, M.; Ludwig, M.; Bocker, S.; NOTHIAS, L. F.; Knight, R.; Dorrestein, P. C.

doi:10.1101/2020.05.04.077636

bioRxiv · 10.1101/2020.05.04.077636

Chemically-informed Analyses of Metabolomics Mass Spectrometry Data with Qemistree

Tripathi, A.·Vazquez-Baeza, Y.·Gauglitz, J. M.·Wang, M.·Duhrkop, K.·Esposito-Nothias, M.·Acharya, D.·Ernst, M.·van der Hooft, J. J. J.·Zhu, Q.·McDonald, D.·Gonzalez, A.·Handelsman, J.·Fleischauer, M.·Ludwig, M.·Bocker, S.·NOTHIAS, L. F.·Knight, R.·Dorrestein, P. C.

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Abstract

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 hierarchical organization of molecular fingerprints predicted from fragmentation spectra, represented in the context of sample metadata and chemical ontologies. By expressing molecular relationships as a tree, we can apply ecological tools, designed around the relatedness of DNA sequences, to study chemical composition.

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Tripathi, A., Vazquez-Baeza, Y., Gauglitz, J. M., Wang, M., Duhrkop, K., Esposito-Nothias, M., Acharya, D., Ernst, M., van der Hooft, J. J. J., Zhu, Q., McDonald, D., Gonzalez, A., Handelsman, J., Fleischauer, M., Ludwig, M., Bocker, S., NOTHIAS, L. F., Knight, R., Dorrestein, P. C.. 2020-05-05. Chemically-informed Analyses of Metabolomics Mass Spectrometry Data with Qemistree. https://doi.org/10.1101/2020.05.04.077636

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