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Experimental CCS Values in PubChem - MaRDI portal

Experimental CCS Values in PubChem

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DOI10.5281/zenodo.14039162Zenodo14039162MaRDI QIDQ6705716

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 5 November 2024

Copyright license: No records found.



Description

The collection of experimental collision cross section (CCS) values from ion mobility experiments in PubChem, retrieved via the code developed here. "All_CCS_in_PubChem.csv" contains all CCS values extracted from PubChem (previous versions contained entries with no CIDs, current version has all entries mapped to CIDs). "All_CCS_in_PubChem_wInfo.csv" contains all CCS values, plus post-processing (splitting annotations, adducts and comments, adding chemical identifiers), but excludes all entries with no CID (and thus no structural information - not applicable in current version). Details how this file was produced are given here.






This page was built for dataset: Experimental CCS Values in PubChem

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