Feature-based molecular networking in the GNPS analysis environment

Nothias, L.-F. et al. (2020) Feature-based molecular networking in the GNPS analysis environment. Nature Methods, 17, pp. 905-908. (doi: 10.1038/s41592-020-0933-6) (PMID:32839597)

Abstract

Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Rogers, Dr Simon
• Authors: Nothias, L.-F., Petras, D., Schmid, R., Dührkop, K., Rainer, J., Sarvepalli, A., Protsyuk, I., Ernst, M., Tsugawa, H., Fleischauer, M., Aicheler, F., Aksenov, A. A., Alka, O., Allard, P.-M., Barsch, A., Cachet, X., Caraballo-Rodriguez, A. M., Da Silva, R. R., Dang, T., Garg, N., Gauglitz, J. M., Gurevich, A., Isaac, G., Jarmusch, A. K., Kameník, Z., Kang, K. B., Kessler, N., Koester, I., Korf, A., Le Gouellec, A., Ludwig, M., Martin H., C., McCall, L.-I., McSayles, J., Meyer, S. W., Mohimani, H., Morsy, M., Moyne, O., Neumann, S., Neuweger, H., Nguyen, N. H., Nothias-Esposito, M., Paolini, J., Phelan, V. V., Pluskal, T., Quinn, R. A., Rogers, S., Shrestha, B., Tripathi, A., van der Hooft, J. J. J., Vargas, F., Weldon, K. C., Witting, M., Yang, H., Zhang, Z., Zubeil, F., Kohlbacher, O., Böcker, S., Alexandrov, T., Bandeira, N., Wang, M., and Dorrestein, P. C.
• College/School: College of Science and Engineering > School of Computing Science
• Journal Name: Nature Methods
• Publisher: Nature Research
• ISSN: 1548-7091
• ISSN (Online): 1548-7105