System and method of characterizing crude oil and its derivatives by combining total sulfur determination and ft-icr mass spectrometry

A system for evaluating a hydrocarbon oil sample and calculating a mass fraction of sulfur compounds and aromatic hydrocarbon compounds of the hydrocarbon oil sample, the system comprising:

• a non-volatile memory device that stores calculation modules and data;
• a processor coupled to the non-volatile memory;
• an X-ray fluorescence (XRF) spectrometer that analyzes the hydrocarbon oil sample to derive XRF spectrometric data, which is stored in the non-volatile memory;
• a total nitrogen analyzer using oxidative combustion followed by chemiluminescence detection that analyzes the hydrocarbon oil sample to derive chemiluminescence spectrometric data, which is stored in the non-volatile memory;
• a time-of-flight (TOF) mass spectrometer equipped with atmospheric pressure photo ionization (APPI), that analyzes the hydrocarbon oil sample to derive TOF mass spectrometric data, which is stored in the non-volatile memory;
• a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer equipped with APPI, that analyzes the hydrocarbon oil sample to derive FT-ICR mass spectrometric data, in which parameters of the FT-ICR mass spectrometer are tuned to reproduce the molecular weight distribution obtained from the TOF mass spectrometric data, and wherein the derived FT-ICR mass spectrometric data is stored in the non-volatile memory;
• a first calculation module that, when executed by the processor, calculates a total sulfur content of the hydrocarbon oil sample based upon the XRF spectrometric data, and enters the calculated total sulfur content into the non-volatile memory;
• a second calculation module that, when executed by the processor, calculates a molecular weight determination of the hydrocarbon oil sample from the TOF mass spectrometric data, and enters the calculated molecular weight distribution into the non-volatile memory;
• a third calculation module that, when executed by the processor, produces a determination of elemental formulas of the hydrocarbon oil sample from the FT-ICR mass spectrometric data, and enters the calculated determination of elemental formulas into the non-volatile memory;
• and
• a fourth calculation module that, when executed by the processor, determines a mass fraction of sulfur compounds from the total sulfur content and the determination of elemental formulas, and enters the calculated mass fraction of sulfur compounds into the non-volatile memory;
• a fifth calculation module that, when executed by the processor, determines a mass fraction of nitrogen compounds from the total nitrogen content and the determination of elemental formulas, and enters the calculated mass fraction of nitrogen compounds into the non-volatile memory;
• and
• a sixth calculation module that, when executed by the processor, calculates and enters into the non-volatile memory the mass fraction of aromatic hydrocarbon compounds from the mass fraction of sulfur compounds, and from the elemental formulas determination.