Critical Assessment of Small Molecule Identification 2016: automated methods

  • Emma L. Schymanski (Creator)
  • Christoph Ruttkies (Creator)
  • Martin Krauss (Creator)
  • Celine Brouard (Creator)
  • Tobias Kind (Creator)
  • Kai Dührkop (Creator)
  • Felicity Allen (Creator)
  • Arpana Vaniya (Creator)
  • Dries Verdegem (Creator)
  • Sebastian Böcker (Creator)
  • Juho Rousu (Creator)
  • Huibin Shen (Creator)
  • Hiroshi Tsugawa (Creator)
  • Tanvir Sajed (Creator)
  • Oliver Fiehn (Creator)
  • Bart Ghesquière (Creator)
  • Steffen Neumann (Creator)

Dataset

Description

Additional file 1. This file contains additional content (methods, results and selected spectra) to complement the manuscript. See PDF for details.

Additional file 2. Table A1 ESD file used in MS-FINDER version 1.62 for a total of 220,212 compounds. Additional columns for InChIKey, short InChIKey, exact mass, formula, SMILES are not shown here. The use of N/A and a database identifier represents the presence or absence of a compound in a given database. For example, 1,3-butadiyne is only present in ChEBI database (CHEBI:37820). This ESD file was replaced by a dummy file where all HMDB identifiers were modified to dummy identifiers AV001... AV00n and all other identifiers replaced by -1 or N/A. Table A2: Formatted ESD file for CASMI 2016 Category 2 Challenge-001. The first 10 compounds from the candidates list for Challenge-001 are listed above. Columns for InChIKey, short InChIKey, PubChem CID, exact mass, formula, SMILES are shown in this table. Databases from BMDB through PubChem are replaced by dummy information.
Date made available28 Mar 2017
Publisherfigshare

Dataset Licences

  • CC-BY-4.0
  • Critical Assessment of Small Molecule Identification 2016: automated methods

    Schymanski, E. L., Ruttkies, C., Krauss, M., Brouard, C., Kind, T., Dührkop, K., Allen, F., Vaniya, A., Verdegem, D., Böcker, S., Rousu, J., Shen, H., Tsugawa, H., Sajed, T., Fiehn, O., Ghesquière, B. & Neumann, S., 27 Mar 2017, In: JOURNAL OF CHEMINFORMATICS. 9, 1, 22.

    Research output: Contribution to journalArticleScientificpeer-review

    Open Access
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