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Predicting in-silico electron ionization mass spectra using quantum chemistry (Data Supplement I)

descriptionPublicationkeyboard_double_arrow_right Article , Other literature type 29 Mar 2020 English Publisher:Zenodo
Authors: Wang, Shunyang; Kind, Tobias; Tantillo, Dean J.; Fiehn, Oliver;

doi: 10.5281/zenodo.3730507 , 10.5281/zenodo.3942722 , 10.5281/zenodo.3730506 , 10.5281/zenodo.3841707 , 10.5281/zenodo.3942723 , 10.5281/zenodo.3839992 , 10.5281/zenodo.3841706 , 10.5281/zenodo.3839993

Predicting in-silico electron ionization mass spectra using quantum chemistry (Data Supplement I)

Abstract

This dataset contains all files in the publication: Predicting in-silico electron ionization mass spectra using quantum chemistry ##################### Shunyang Wang(1) (2), Tobias Kind(1), Dean J. Tantillo(2) and Oliver Fiehn(1) (1) West Coast Metabolomics Center, UC Davis Genome Center, University of California, 451 Health Sciences Drive, Davis, California 95616, United States (2) Department of Chemistry, University of California, 1 Shields Ave, Davis, California 95616, United States Content: 1)results: all output files of QCEIMS program in tar.gz 2)spectra: in-sillico spectra in .jdx format 3)structures: input molecular structures Version 1.0 March 29 2020

Keywords

Quantum chemistry, similarity score, mass spectra, QCEIMS

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