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  • (-) Keywords ≠ biocides
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  • (-) Journal = Metabolites
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Annotating nontargeted LC-HRMS/MS data with two complementary tandem mass spectral libraries
Oberacher, H., Reinstadler, V., Kreidl, M., Stravs, M. A., Hollender, J., & Schymanski, E. L. (2019). Annotating nontargeted LC-HRMS/MS data with two complementary tandem mass spectral libraries. Metabolites, 9(1), 3 (15 pp.). https://doi.org/10.3390/metabo9010003
The metaRbolomics toolbox in bioconductor and beyond
Stanstrup, J., Broeckling, C., Helmus, R., Hoffmann, N., Mathé, E., Naake, T., … Neumann, S. (2019). The metaRbolomics toolbox in bioconductor and beyond. Metabolites, 9(10), 200 (55 pp.). https://doi.org/10.3390/metabo9100200
Mind the gap: mapping mass spectral databases in genome-scale metabolic networks reveals poorly covered areas
Frainay, C., Schymanski, E. L., Neumann, S., Merlet, B., Salek, R. M., Jourdan, F., & Yanes, O. (2018). Mind the gap: mapping mass spectral databases in genome-scale metabolic networks reveals poorly covered areas. Metabolites, 8(3), 51 (14 pp.). https://doi.org/10.3390/metabo8030051
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
CASMI: and the winner is...
Schymanski, E. L., & Neumann, S. (2013). CASMI: and the winner is. Metabolites, 3(2), 412-439. https://doi.org/10.3390/metabo3020412
The Critical Assessment of Small molecule Identification (CASMI): challenges and solutions
Schymanski, E. L., & Neumann, S. (2013). The Critical Assessment of Small molecule Identification (CASMI): challenges and solutions. Metabolites, 3(3), 517-538. https://doi.org/10.3390/metabo3030517