Statistics of the Popularity of Chemical Compounds in Relation to the Non-Target Analysis

Molecules

BorisL. Milman¹  InnaK. Zhurkovich² 

[1] Institute of Experimental Medicine, Ul. Akad. Pavlova 12, 197376 Saint Petersburg, Russia;Institute of Toxicology, Ul. Bekhtereva 1, 192019 Saint Petersburg, Russia;

关键词: non-target analysis;    chemical databases;    chemical compounds;    popularity indicators;   

DOI  :  10.3390/molecules26082394

来源: DOAJ

【 摘 要 】

The idea of popularity/abundance of chemical compounds is widely used in non-target chemical analysis involving environmental studies. To have a clear quantitative basis for this idea, frequency distributions of chemical compounds over indicators of their popularity/abundance are obtained and discussed. Popularity indicators are the number of information sources, the number of chemical vendors, counts of data records, and other variables assessed from two large databases, namely ChemSpider and PubChem. Distributions are approximated by power functions, special cases of Zipf distributions, which are characteristic of the results of human/social activity. Relatively small group of the most popular compounds has been denoted, conventionally accounting for a few percent (several million) of compounds. These compounds are most often explored in scientific research and are practically used. Accordingly, popular compounds have been taken into account as first analyte candidates for identification in non-target analysis.

【 授权许可】

Unknown