A methodology for structurally representing the molecules of three Colombian vacuum residues (538+ °C) and one Mexican atmospheric residue (300+ °C) is reported. Information obtained by Fourier transform ion cyclotron resonance mass spectrometry coupled to positive electrospray ionization, negative electrospray ionization, and positive atmospheric pressure photoionization sources and conventional standardized analytical methods was used for molecular representation of the samples. The generation of molecules was performed by a Monte Carlo technique, obtaining a set of representative structures for the global representation through attributes for each residue. The structural attributes considered are CH, CH₂, and CH₃ in paraffinic chains, number of naphthenic rings, CH₂ and CH naphthenic number of aromatic rings, aromatic carbon type, cata- and peri-condensed carbons, number of sheets in asphaltenes, −SH, aromatic S (thiophene), aromatic N (pyridine and pyrrole), and −NH₂. Each attribute in the residues can be represented by a probability density function (PDF), which is optimized for the purpose of adjusting the structures of residues and their composition to the experimental data. The PDFs for aromatics and nitrogen and sulfur components were obtained by ultrahigh mass resolution data. As a result, 150 molecules per each residue were obtained, and the mode of representation was single-feed (only one feed is characterized at the same time). The bulk properties for each residue were in good agreement with the experimental structural information.

中文翻译：

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傅立叶变换离子回旋共振质谱法和常规分析法对石油残留物的分子表示

报道了一种用于结构上表示三个哥伦比亚真空残留物（538+°C）和一个墨西哥大气残留物（300+°C）分子的方法。通过傅立叶变换离子回旋共振质谱结合正电喷雾电离，负电喷雾电离和正大气压光电离源以及常规标准化分析方法获得的信息用于样品的分子表示。分子的产生是通过蒙特卡洛技术进行的，通过每个残基的属性获得了一组代表全局结构的代表性结构。所考虑的结构属性是链烷烃链中的CH，CH ₂和CH ₃，环烷环的数量，CH ₂芳环的CH和环烷数，芳族碳的类型，催化和周边缩合的碳，沥青质中的片数，-SH，芳族S（噻吩），芳族N（吡啶和吡咯）和-NH ₂。残基中的每个属性都可以用概率密度函数（PDF）表示，该函数经过优化，目的是根据实验数据调整残基的结构及其组成。通过超高质量分辨率数据获得了有关芳族化合物以及氮和硫成分的PDF。结果，每个残基获得150个分子，并且表示方式为单次进料（同时仅表征一种进料）。每个残基的整体性质与实验结构信息非常吻合。