Critical Assessment of Small Molecule Identification 2016: automated methods

Critical Assessment of Small Molecule Identification 2016: automated methods

Abstract Background The fourth round of the Critical Assessment of Small Molecule Identification (CASMI) Contest ( www.casmi-contest.org ) was held in 2016, with two new categories for automated methods. This article covers the 208 challenges in Categories 2 and 3, without and with metadata, from or...

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Bibliographic Details
Main Authors: Emma L. Schymanski, Christoph Ruttkies, Martin Krauss, Céline Brouard, Tobias Kind, Kai Dührkop, Felicity Allen, Arpana Vaniya, Dries Verdegem, Sebastian Böcker, Juho Rousu, Huibin Shen, Hiroshi Tsugawa, Tanvir Sajed, Oliver Fiehn, Bart Ghesquière, Steffen Neumann
Format: Article
Language:English
Published: BMC 2017-03-01
Series:Journal of Cheminformatics
Subjects:
Compound identification
In silico fragmentation
High resolution mass spectrometry
Metabolomics
Structure elucidation
Online Access:http://link.springer.com/article/10.1186/s13321-017-0207-1

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http://link.springer.com/article/10.1186/s13321-017-0207-1

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