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Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites

descriptionPublicationkeyboard_double_arrow_right Article 10 Jan 2022 United States English Publisher:American Chemical Society (ACS)Journal:Analytical Chemistry, volume 94, pages 1,559-1,566 (issn: 0003-2700, eissn: 1520-6882, Copyright policy )
Authors: Wang, Shunyang; Kind, Tobias; Bremer, Parker Ladd; Tantillo, Dean J.; Fiehn, Oliver;

doi: 10.1021/acs.analchem.1c02838 , 10.5281/zenodo.4913612 , 10.5281/zenodo.5500791 , 10.5281/zenodo.4913613 , 10.5281/zenodo.5555434

pmid: 35006668

pmc: PMC11492809

Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites

Abstract

This data supplement contains all output files of the discussed molecules in tar.gz files In each file, we have: 1) mass spectra as .jdx file 2) QCEIMS log file as .out file 3) trajectory information in the TMPQCEIMS folder 4) raw data of tables and plots in the paper in .xlsx file 5) Input 3D structures in 3d_structure.zip 6) Codes in code_zenodo.zip

Country
United States
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Keywords

Biomedical and Clinical Sciences, Electrons, Medical Biochemistry and Metabolomics, Quantum Chemistry, 540, Gas Chromatography-Mass Spectrometry, Mass Spectrometry, Analytical Chemistry, Trimethylsilylation, Chemical engineering, Chemical Sciences, Mass spectra, Medical biochemistry and metabolomics, Metabolomics, Similarity score, Other Chemical Sciences, Analytical chemistry, Software

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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