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

Boris L Milman,Inna K Zhurkovich

doi:10.3390/molecules26082394

Boris L Milman, Inna K Zhurkovich

Open Access

https://doi.org/10.3390/molecules26082394

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Abstract

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.

Highlights

Chemical Compounds in Relation toThe idea that chemical compounds can be popular/abundant/prevalent/widespread or rare is widely used in modern analytical chemistry, namely in the non-target chemical analysis involving environmental studies [1,2,3,4]
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
ChemSpider: Previously, we studied the features of this database [19], and here we limited ourselves to a relatively small sample of 1000 identification numbers (IDs), for which 885 chemical compounds were found

Summary

Introduction

Chemical Compounds in Relation toThe idea that chemical compounds can be popular/abundant/prevalent/widespread or rare is widely used in modern analytical chemistry, namely in the non-target chemical analysis involving environmental studies [1,2,3,4]. It is necessary to select the most suitable compounds, whose presence in the samples under analysis is most probable, and the verification should begin with these prospective candidate analytes Those have been commonly referred to as the chemical compounds most widespread in the physical universe (natural and artificial substances and materials). This abundance results in the popularity of compounds, measured by information indicators/rates such as “citations” of particular compounds in the scientific literature and hits of related database searches [1,2,3,4]. Concerning the current experimental data, those popularity rates and meaningful information constitute the so-called metadata

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