ИСТИНА

Humic substances (HS) and dissolved organic matter (DOM) occur throughout the entire environment. Their unique molecular diversity has been revealed due to advances in high resolution Fourier Transform Mass Spectrometry. Systematic screening and even simple enumeration of molecular constituents of HS is beyond any computational capacity: an efficient data reduction is needed. Here, we present a simple tool to quantify and map the chemical space of HS and DOM projected onto Van Krevelen diagram using cell-based partitioning approach which is widely used in combinatorial chemistry. We demonstrate applicability of this approach to classification of a set of 37 humic materials assembled by the origin and fractional composition. We also show how the generated numerical descriptors can be used for establishing structure-property relationships between FTICR MS data and optical properties (fluorescence and UV-vis absorbance) for the same materials, which were used for classification analysis. The proposed approach might be useful for reveling evolutionary trends within molecular space of HS and NOM. The research was supported by the Russian Science Foundation (16-14-00167) in part of FTICR MS analysis of the samples and by the Russian Foundation for Basic Research (16-04-01753) in part of samples isolation.