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...
Main Authors: | , , , |
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Format: | Article |
Language: | English |
Published: |
BMC
2020-10-01
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Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | http://link.springer.com/article/10.1186/s13321-020-00470-3 |