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  • (-) Organizational Unit = Environmental Chemistry UCHEM
  • (-) Publication Year = 2006 - 2018
  • (-) Eawag Authors ≠ Kohler, Hans-Peter E.
  • (-) Keywords = metabolomics
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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
Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects
Vinaixa, M., Schymanski, E. L., Neumann, S., Navarro, M., Salek, R. M., & Yanes, O. (2016). Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects. Trends in Analytical Chemistry, 78, 23-35. https://doi.org/10.1016/j.trac.2015.09.005
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