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数据库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。 "All_CCS_in_PubChem.csv"包含从PubChem中提取的全部CCS值（早期版本包含无PubChem化合物标识（Compound ID，CID）的条目，当前版本中所有条目均已映射至CID）。 "All_CCS_in_PubChem_wInfo.csv"包含全部CCS值，并经过后处理流程（拆分注释、加合物与备注信息，补充化学标识符），但剔除了所有无CID的条目（此类条目缺失结构信息，当前版本中已无此类情况）。 关于该文件的生成细节，请参见此处。