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Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
Ruttkies, C., Schymanski, E. L., Strehmel, N., Hollender, J., Neumann, S., Williams, A. J., & Krauss, M. (2019). Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag. Analytical and Bioanalytical Chemistry, 411(19), 4683-4700. https://doi.org/10.1007/s00216-019-01885-0
Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS
Hu, M., Müller, E., Schymanski, E. L., Ruttkies, C., Schulze, T., Brack, W., & Krauss, M. (2018). Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS. Analytical and Bioanalytical Chemistry, 410(7), 1931-1941. https://doi.org/10.1007/s00216-018-0857-5
Critical assessment of small molecule identification 2016: automated methods
Schymanski, E. L., Ruttkies, C., Krauss, M., Brouard, C., Kind, T., Dührkop, K., … Neumann, S. (2017). Critical assessment of small molecule identification 2016: automated methods. Journal of Cheminformatics, 9, 1-21. https://doi.org/10.1186/s13321-017-0207-1
MetFrag relaunched: incorporating strategies beyond <I>in silico</I> fragmentation
Ruttkies, C., Schymanski, E. L., Wolf, S., Hollender, J., & Neumann, S. (2016). MetFrag relaunched: incorporating strategies beyond in silico fragmentation. Journal of Cheminformatics, 8, 3 (16 pp.). https://doi.org/10.1186/s13321-016-0115-9
Small molecule identification with MOLGEN and mass spectrometry
Meringer, M., & Schymanski, E. L. (2013). Small molecule identification with MOLGEN and mass spectrometry. Metabolites, 3(2), 440-462. https://doi.org/10.3390/metabo3020440