This document is confidential and is proprietary to the American Chemical Society and its authors. Do not copy or disclose without written permission. If you have received this item in error, notify the sender and delete all copies. Complete group-type quantification of petroleum middle distillates based on comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) and visual basic scripting
In this work, a reversed-phase high-temperature comprehensive two-dimensional gas chromatography time-offlight mass spectrometry (GC × GC−TOFMS) approach for the qualitative and quantitative analyses of crude oils will be presented. The proposed setup provides the best utilization of the two-dimensional separation space for carbon numbers between C 10 and C 60 . Visual Basic Script (VBS) was successfully applied for data processing to achieve comprehensive classification of the main compound classes. On this basis, crude oils from different origins could be compared by their composition. Real distillation cuts following ASTM D2892 and ASTM D5236 were applied for the development of area-based templates representing virtual boiling point cuts. By this approach, a quantification of an artificial crude oil sample with a defined initial boiling point was evaluated versus the quantitative result according to ASTM D7169 (one-dimensional simulated distillation for high boiling samples, hereinafter 1D-SimDist), and by this, a two-dimensional simulated distillation (2D-SimDist) was successfully developed.
Normal and reversed phase column combinations for comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry were evaluated concerning their suitability for the analysis of common commercial available middle distillates. Compound classes were identified and quantified by applying a previously developed data evaluation method [1] for middle distillates based on GC×GC-TOFMS using "normal phase" column combination and Visual Basic Scripting (VBS). The GC×GC-TOFMS methodology was transferred to a "reversed phase" column combination and it could be found that this kind of column combination provides advantages for the quantification of petrochemical samples in terms of precision of the results. Special improvements were observed for the quantification for aromatics and paraffin.
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