Mass-Remainder Analysis (MARA): An Improved Method for Elemental Composition Assignment in Petroleomics

Nagy, Tibor and Kuki, Ákos and Nagy, Miklós and Zsuga, Miklós and Kéki, Sándor (2019) Mass-Remainder Analysis (MARA): An Improved Method for Elemental Composition Assignment in Petroleomics. Analytical Chemistry, 91 (10). pp. 6479-6486. ISSN 0003-2700

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Abstract

Data processing and visualization methods have an important role in the mass spectrometric study of crude oils and other natural samples. The recently invented data mining procedure: the Mass-remainder analysis (MARA), was further developed for the use in petroleomics. MARA is based on the calculation of the remainder after dividing by the exact mass of a base unit, in petroleomics by the mass of the CH2 group. The two key steps in the MARA algorithm are the separation of the monoisotopic peaks from the other isotopic peaks and the subsequent intensity correction. The effectiveness of our MARA method was demonstrated on the analysis of lubricating mineral oil and crude oil samples by ultra-high resolution Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) experiments. MARA is able to handle a huge portion of the overlapped peaks even in a moderate resolution mass spectrum. Using MARA, effective chemical composition assignment and visual representation were achieved for complex mass spectra recorded by a TOF analyzer with a limited resolution of 40 000 at m/z 400. In the absence of an ultra-high resolution mass analyzer, MARA can provide a closer look on the mass spectral peaks, like a digital zoom in a simple camera

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