Predicting in silico electron ionization mass spectra using quantum chemistry

Predicting in silico electron ionization mass spectra using quantum chemistry

Abstract Compound identification by mass spectrometry needs reference mass spectra. While there are over 102 million compounds in PubChem, less than 300,000 curated electron ionization (EI) mass spectra are available from NIST or MoNA mass spectral databases. Here, we test quantum chemistry methods...

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Bibliographic Details
Main Authors: Shunyang Wang, Tobias Kind, Dean J. Tantillo, Oliver Fiehn
Format: Article
Language:English
Published: BMC 2020-10-01
Series:Journal of Cheminformatics
Subjects:
Quantum chemistry
Similarity score
Mass spectra
QCEIMS
Online Access:http://link.springer.com/article/10.1186/s13321-020-00470-3

Internet

http://link.springer.com/article/10.1186/s13321-020-00470-3

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