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Comparability and reproducibility of biomarker ratio values measured by GC-QQQ-MS
Organic Geochemistry ( IF 3 ) Pub Date : 2020-12-01 , DOI: 10.1016/j.orggeochem.2020.104124
Katherine L. French , Arne Leider , Christian Hallmann

Abstract The Norwegian Geochemical Standard North Sea Oil-1 was analyzed by gas chromatography triple quadrupole mass spectrometry (GC-QQQ-MS) on two instruments using independently developed analytical methods. Biomarker ratios determined by GC-QQQ-MS were compared to each other and to previously reported values determined by gas chromatography single quadrupole mass spectrometry (GC-Q-MS) or flame ionization detection (GC-FID). Hopane, sterane, and tricyclic ratio values determined by GC-QQQ-MS in multiple reaction monitoring (MRM) mode are comparable to each other, but their comparability to reported values measured by GC-Q-MS in selected ion monitoring (SIM) mode depends in part on whether the compounds in the ratio have similar or dissimilar mass spectral responses. For example, sterane and hopane stereoisomer thermal maturity ratios measured by GC-QQQ-MS in MRM mode agree with previously reported GC-Q-MS SIM values, but an offset is observed for ratios of rearranged hopanes or steranes to their non-rearranged counterparts. Triaromatic steroid, monoaromatic steroid, phenanthrene, and methylphenanthrene ratios measured by GC-QQQ-MS are comparable to each other and to reported GC-Q-MS SIM values. The carbon preference index is comparable across GC-QQQ-MS measurements and reported GC-FID values, while comparability is more variable for other ratios based on pristane, phytane, and/or n-alkanes. Comparability of variably acquired biomarker data could be enhanced in the future by developing instrument- and ratio-specific correction factors or by modifying GC-QQQ-MS parameters and MRM transitions to more closely reproduce previously reported values.

中文翻译:

GC-MS/MS 测量的生物标志物比率值的可比性和重现性

摘要 使用独立开发的分析方法,在两台仪器上通过气相色谱三重四极杆质谱 (GC-QQQ-MS) 对挪威地球化学标准北海石油 1 进行了分析。将 GC-MS/MS 测定的生物标志物比率相互比较,并与先前报告的由气相色谱单四极杆质谱 (GC-Q-MS) 或火焰电离检测 (GC-FID) 测定的值进行比较。GC-QQQ-MS 在多反应监测 (MRM) 模式下测定的 Hopane、sterane 和三环比值彼此具有可比性,但它们与 GC-Q-MS 在选择离子监测 (SIM) 模式下测得的报告值具有可比性部分取决于比例中的化合物是否具有相似或不同的质谱响应。例如,在 MRM 模式下通过 GC-MS/MS 测量的甾烷和庚烷立体异构体热成熟度比率与先前报告的 GC-Q-MS SIM 值一致,但观察到重排的庚烷或甾烷与其非重排对应物的比率存在偏移。通过 GC-QQQ-MS 测量的三芳香族类固醇、单芳香族类固醇、菲和甲基菲的比率彼此之间具有可比性,并且与报告的 GC-Q-MS SIM 值具有可比性。碳偏好指数在 GC-QQQ-MS 测量和报告的 GC-FID 值之间具有可比性,而基于原始烷烃、植烷和/或正烷烃的其他比率的可比性变化更大。
更新日期:2020-12-01
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