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. 2019 Dec 21;10(1):8. doi: 10.3390/metabo10010008

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Workflow illustrating the development of STSDBs. MS data is processed and a composite chemical characteristic quality score (CCC-QS) is derived. The number of times a compound has been detected is included in an overall quality score (Ov-QS). Compounds are searched using traditional DBs to obtain initial annotations, resulting in a prototypic STSDB. Additional identifying information is added to each compound, including MS/MS spectra, collisional cross section (CCS) values, and data from authentic standards (Stds), if available. The prototypic DB is manually curated to ensure quality and confidence levels are added to each compound.