Ion Identity Molecular Networking in the GNPS Environment

Schmid, R.; Petras, D.; Nothias, L.-F.; Wang, M.; Aron, A. T.; Jagels, A.; Tsugawa, H.; Rainer, J.; Garcia-Aloy, M.; Duehrkop, K.; Korf, A.; Pluskal, T.; Kamenik, Z.; Jarmusch, A. K.; Caraballo-Rodriguez, A. M.; Weldon, K.; Nothias-Esposito, M.; Aksenov, A. A.; Bauermeister, A.; Albarracin-Orio, A.; Grundmann, C. O.; Vargas, F.; Koester, I.; Gauglitz, J. M.; Gentry, E. C.; Hoevelmann, Y.; Kalinina, S. A.; Pendergraft, M. A.; Panitchpakdi, M. W.; Tehan, R.; Le Gouellec, A.; Aleti, G.; Mannochio Russo, H.; Arndt, B.; Huebner, F.; Hayen, H.; Zhi, H.; Raffatellu, M.; Prather, K. A.; Aluwihare, L.

doi:10.1101/2020.05.11.088948

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bioRxiv · 10.1101/2020.05.11.088948

Ion Identity Molecular Networking in the GNPS Environment

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Abstract

Molecular networking connects tandem mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. To connect ion species of the same molecule, we developed Ion Identity Molecular Networking. These new relationships improve network connectivity, are shown to reveal novel ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral libraries.

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Schmid, R., Petras, D., Nothias, L.-F., Wang, M., Aron, A. T., Jagels, A., Tsugawa, H., Rainer, J., Garcia-Aloy, M., Duehrkop, K., Korf, A., Pluskal, T., Kamenik, Z., Jarmusch, A. K., Caraballo-Rodriguez, A. M., Weldon, K., Nothias-Esposito, M., Aksenov, A. A., Bauermeister, A., Albarracin-Orio, A., Grundmann, C. O., Vargas, F., Koester, I., Gauglitz, J. M., Gentry, E. C., Hoevelmann, Y., Kalinina, S. A., Pendergraft, M. A., Panitchpakdi, M. W., Tehan, R., Le Gouellec, A., Aleti, G., Mannochio Russo, H., Arndt, B., Huebner, F., Hayen, H., Zhi, H., Raffatellu, M., Prather, K. A., Aluwihare, L.. 2020-05-13. Ion Identity Molecular Networking in the GNPS Environment. https://doi.org/10.1101/2020.05.11.088948

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