On the issue of informativeness of mass spectral diagnostic relations and criteria based on them for testing geochemical hypotheses
T16N1
M.B. Smirnov1, N.P. Fadeeva
Quantitative evaluation of the 1st and 2nd order errors for mass spectral criteria is obtained. These errors have been earlier suggested for distinguishing the oils generated in carbonate and other rocks for the Domanik formation of the northern and central regions of the Volga-Urals. It is shown that none of them work: the best mistakes of both the 1st and 2nd kind errors are close to 50%. Consequently, for all regions where carbonate oil source rocks are possible, a work similar to this should be done primarily, and only after that the analysis of oils becomes meaningful. In addition, it is necessary to conduct quantitative assessments of the quality of all the other criteria used in petroleum geochemistry for which such assessments are technically possible. New criteria should be designed only on the basis of those composition parameters for which the value of the Mann-Whitney criterion is close to zero.
The use of chemometric methods of data analysis for the identification and typification of petroleum and petroleum products
T15N3
T.A. Bolotnik, Yu.V. Timchenko, I.V. Plyushchenko, V.V. Levkina,
A.V. Pirogov, A.D. Smolenkov, M.V. Popik, O.A. Shpigun
A method for identifying straits of rocket kerosene (RG-1 and T-1 brands) and various types of hydrocarbon fuels in the soil (aviation fuel ТС-1 and diesel fuel) has been developed. The proposed variant of identification is based on the preliminary separation of the main components by gas chromatography and their mass spectrometric detection, and processing of the obtained data with chemometric methods of analysis (principal component analysis and projection on latent structures with discriminant analysis) using the programs «MZmine2», «iMet-Q» and «MetaboAnalyst». The opportunity of application of the developed approach for the typification of saturated fractions of oils from different origins is illustrated.
Determination of total saturated and total aromatics in oils and oil products by mass spectrometry and gas chromatography/mass spectrometry with electron ionization
T15N2
E.S. Brodsky, A.A. Shelepchikov, G.A. Kalinkevich, E.Ya Mir-Kadyrova
A method of total saturated and total aromatics determination in oils and oil products by electron ionization mass spectra is presented. The contribution of saturated and aromatic hydrocarbons to the total ion current is found by solving a system of linear equations with coefficients that take stock a mutual interference of mass spectra of saturated and aromatic hydrocarbons.
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.
