Experimental CCS Values in PubChem

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.

本数据集为通过本文开发的代码从PubChem中检索得到的离子迁移实验碰撞截面（collision cross section, CCS）实验值集合。

文件"All_CCS_in_PubChem.csv"收录了从PubChem中提取的全部CCS值，其早期版本包含无化合物标识符（Compound Identifier, CID）的条目，当前版本所有条目均已映射至CID。

文件"All_CCS_in_PubChem_wInfo.csv"收录了全部CCS值，并附带了后处理内容（包括拆分注释、加合物与备注信息，同时补充了化学标识符），但剔除了所有无CID（因此缺乏结构信息，当前版本中无此类条目）的记录。

本数据集文件的生成细节可参见此处。