Abstract
Design of experiments (DOE) applied to mass spectrometry (MS), mainly focusing on the optimization of ionization techniques, has been applied to optimize experiments in order to provide the highest amount of information with the lowest number of experiments. However, DOE has not been used in petroleomics. For the first time, we applied DOE to optimize the main parameters associated with the crude oil analysis in a petroleomics approach. For the ionization technique, atmospheric pressure photoionization (APPI) has been selected and data were acquired in a high resolution (400,000 at m/z 400) and high mass accuracy (< 1 ppm) Fourier transform ion cyclotron resonance (FT-ICR) MS. Full and fractional two-level factorial designs were applied for the APPI(±) FT-ICR MS data set from two different crude oil samples with distinct physical and chemical characteristics. The standard ionization parameters that affect the MS responses of the crude oil analysis were optimized for both APPI(+)-MS and APPI(–)-MS. Such ionization parameters were then successfully applied to a crude oil and its saturated, aromatics, resin and asphaltene fractions, all with superior features of merit. Thus, the optimized APPI(±)-MS parameters should serve as reference and can be used as a guide for new studies in petroleomics.
Highlights
A considerable effort has been undertaken in the last decades aiming at the characterization of crude oils and their derivatives to uncover the amazing chemical complexity of such matrices.[1]
The two-level fractional factorial design was applied to screen the effects of the main parameters on the Atmospheric pressure photoionization (APPI)(±) Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS) analysis of crude oil
For the analysis of C01 and M01 oils, the significant factors selected from the fractional factorial design were used in the full factorial design for the optimization of the APPI(±) FT-ICR MS system
Summary
A considerable effort has been undertaken in the last decades aiming at the characterization of crude oils and their derivatives to uncover the amazing chemical complexity of such matrices.[1] Mass spectrometry (MS) has played a central role in crude oil analysis due to its high speed, selectivity, resolution and mass accuracy, allowing unsurpassed analytical power. Petroleomics studies have been conducted using three MS analyzers: Orbitrap-MS,[3,4] multi-reflecting time-offlight (TOF)-MS analyzer[5] and Fourier transform ion. The direct infusion of crude oil Optimization of Atmospheric Pressure Photoionization for the Crude Oil Analysis
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