Petroleomics: Chemistry of the underworld
Petroleomics: Chemistry of the underworld
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DOI：
10.1073/pnas.0805069105
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发表时间：
2008-11-25
影响因子：
11.1
通讯作者：
Rodgers, Ryan P.
中科院分区：
文献类型：
--
作者：
Marshall, Alan G.;Rodgers, Ryan P.
每一种不同的分子元素组成——例如：C(C)H(H)N(N)O(O)S(S)有不同的确切质量。具有足够高的质量分辨率（m/Delta m（50%）接近400000，其中m为分子质量，Delta m（50%）为半峰高时的质谱峰宽）和质量精度（= 9.4 T）傅里叶变换离子回旋共振质谱，可以同时解析和识别最复杂的天然有机混合物（包括石油原油）中的数千种元素组成。因此，可以根据杂原子类(N(N)O（O)S(S)）、双键当量（DBE =环加含碳的双键数，因为每个环或双键导致两个氢原子的损失）和碳数对石油组分进行分离和分类。“石油组学”是在分子水平上对石油进行表征的学科。通过对石油及其产品有机组成的充分完整的表征，应该有可能关联（并最终预测）它们的性质和行为。例子包括分子质量分布、蒸馏剖面、未经事先提取或从原始散装物质中湿化学分离的特定馏分的表征、生物降解、成熟度、水溶性（以及油：水乳化行为）、油井和炼油厂中的沉积物、催化加氢处理的效率和特异性、“重端”（沥青质）分析、腐蚀等。
Each different molecular elemental composition-e.g., C(c)H(h)N(n)O(o)S(s)-has a different exact mass. With sufficiently high mass resolving power (m/Delta m(50%) approximate to 400,000, in which m is molecular mass and Delta m(50%) is the mass spectral peak width at half-maximum peak height) and mass accuracy (= 9.4 T) Fourier transform ion cyclotron resonance mass spectrometry, it is possible to resolve and identify uniquely and simultaneously each of the thousands of elemental compositions from the most complex natural organic mixtures, including petroleum crude oil. It is thus possible to separate and sort petroleum components according to their heteroatom class (N(n)O(o)S(s)), double bond equivalents (DBE = number of rings plus double bonds involving carbon, because each ring or double bond results in a loss of two hydrogen atoms), and carbon number. "Petroleomics" is the characterization of petroleum at the molecular level. From sufficiently complete characterization of the organic composition of petroleum and its products, it should be possible to correlate (and ultimately predict) their properties and behavior. Examples include molecular mass distribution, distillation profile, characterization of specific fractions without prior extraction or wet chemical separation from the original bulk material, biodegradation, maturity, water solubility (and oil:water emulsion behavior), deposits in oil wells and refineries, efficiency and specificity of catalytic hydroprocessing, "heavy ends" (asphaltenes) analysis, corrosion, etc.