Assessment of bioproduction relevance in the photic layer anoxia conditions at formation of dispersed organic matter of source rocks and oils by mass-spectrometry data

T15N2

M.B. Smirnov, E.N. Poludetkina

A technique is proposed for estimating the content of individual groups of compounds – anoxia markers – in the photic layer of the sedimentation basin and their total content in fractions of oils and dispersed organic matter. Appropriate variants of presenting the data are analyzed. Based on the data on the common content of anoxia markers, a method has been proposed for answering the question of whether hydrogen sulfide contamination was permanent, covering the major part of the water column, or there was an episodic infection that spread to a limited water layer. These data also allow one to estimate the role of the organic matter formed under anoxic conditions, in its general balance. Composition parameter is proposed that allows one to determine the similarities in the conditions of organic matter transformation in different rocks.

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Converting gas chromatography/mass spectrometry data from NetCDF to CSV format

T14N2

A.S. Samokhin

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Application of PLS Discriminant Analysis to establish the absence of compound in electron ionization mass spectral database

T14N2

K.M. Sotnezova, A.S. Samokhin, I.A. Revelsky

Mathematical model has been developed to establish the absence of identified compound in electron ionization mass spectral library. The mathematical model (developed on the basis of PLS Discriminant Analysis) can be represented as a “black box” that provides an answer – the compound is absent in the database or not. Match factors of top ten candidates in the list of possible candidates were used as input data. More than 5000 objects (mass spectra) were used during training, validation and testing stages. Developed classification model provides correct prediction (that compound is absent in the library) in 28.4%, while only 1.2% of compounds that are represented in the database incorrectly classified as absent.

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Mass spectrometric determination of isotope ratios 13С/12С in Schisandra chinensis depending

T11N3

Mass spectrometric determination of isotope ratios 13С/12С
in Schisandra chinensis depending on geographic growing region

A.M. Antokhin, J.B. Aksenova, O.V. Kuznetsova, S.V. Vasilevsky, V.M. Goncharov, A.A. Ihalainen Читать полностью

Cочетание газовой хроматографии на коротких капиллярных колонках и масс-спектрометрии

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Хроматомасс‑спектрометрическое определение среднелетучих органических веществ в конденсате выдыхаемого воздуха

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Analysis of acute poisonings by some antihypertensive drugs with the use of gas chromatography/mass spectrometry

T11N2

E.S. Melnikov, M.V. Belova, G.V. Ramenskaya

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Идентификация источников разлива нефтепродуктов

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Идентификация неизвестных соединений

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Использование масс-спектрометрии для структурной идентификации продуктов метаболизма синтетического каннабиноида JWH-018

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