Critical Assessment of Small Molecule Identification 2016: automated methods

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.
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Year of publication

2017

Type of data

Authors

Department of Computer Science

Arpana Vaniya - Creator

Bart Ghesquière - Creator

Celine Brouard - Creator

Christoph Ruttkies - Creator

Dries Verdegem - Creator

Emma L. Schymanski - Creator

Felicity Allen - Creator

Hiroshi Tsugawa - Creator

Huibin Shen - Creator

Juho Rousu Orcid -palvelun logo - Creator

Kai Dührkop - Creator

Martin Krauss - Creator

Oliver Fiehn - Creator

Sebastian Böcker - Creator

Steffen Neumann - Creator

Tanvir Sajed - Creator

Tobias Kind - Creator

Friedrich Schiller University Jena - Contributor

Helmholtz Centre for Environmental Research - Contributor

KU Leuven - Contributor

King Abdulaziz University - Contributor

Leibniz Institute of Plant Biochemistry - Contributor

RIKEN - Contributor

Swiss Federal Institute of Aquatic Science and Technology - Contributor

University of Alberta - Contributor

University of California Davis - Contributor

figshare - Publisher

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Fields of science

Computer and information sciences

Language

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

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