S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium
Description
This is the collection associated with list S50 CCSCOMPEND on the NORMAN Suspect List Exchange.
https://www.norman-network.com/nds/SLE/
S50 CCSCOMPEND The Unified Collision Cross Section (CCS) Compendium
>3800 experimental collision cross section values (drift tube MS), provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/
v0.1.1: removed char errors in InChIKey file. v0.1.2 (17 July 2022): added SMILES and separate substance deposition file, updated InChIKeys. SMILES were added via InChIKey in the CCS records (PubChem ID Exchange) then filling in gaps using PubChem Search to find the preferred tautomer; the substance deposition created from unique CIDs (via webchem), then the InChIKey file was created from this. v0.1.3 (19 July 2022): mapped to parents; substance deposition, SMILES, CIDs and annotations now based on parent form (not original salt form).
Notes
Files
20190304JAP_CCSdatabase_final_ed.csv
Files
(1.4 MB)
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Additional details
Related works
- Is supplement to
- https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/ (URL)
- 10.1039/C8SC04396E (DOI)