Quantum chemical prediction of electron ionization mass spectra of trimethylsilylated metabolites
| Main Authors: | Shunyang Wang, Tobias Kind, Parker Ladd Bremer, Dean J. Tantillo, Oliver Fiehn |
|---|---|
| Format: | Article Journal |
| Terbitan: |
, 2021
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/5500791 |
Daftar Isi:
- 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