Method to prepare virtual assay using fourier transform infrared spectroscopy

1. A method for producing a virtual assay of an oil sample, wherein the oil sample is characterized by a density, selected from the group consisting of crude oil, bitumen and shale oil, and characterized by naphtha, gas oil, vacuum gas oil and vacuum residue fractions, the method comprising:

entering into a computer Fourier transform infrared (FTIR) spectroscopy data indicative of transmittance over a range of wavenumbers for the oil sample without distillation;

calculating and assigning, as a function of the FTIR spectroscopy data, an analytical value (AV); and

calculating and assigning, as a function of the AV and the density of the oil sample, virtual assay data of the oil sample and the naphtha, gas oil, vacuum gas oil and vacuum residue fractions, said virtual assay data comprising a plurality of assigned data values.

2. The method of claim 1 , wherein virtual assay data comprises:

a plurality of assigned assay data values pertaining to the oil sample including one or more of aromatic content, C5-asphaltenes content, elemental compositions of sulfur and nitrogen, micro-carbon residue content, total acid number and viscosity;

a plurality of assigned assay values pertaining to the vacuum residue fraction of the oil sample including one or more of elemental composition of sulfur and micro-carbon residue content;

a plurality of assigned assay values pertaining to the vacuum gas oil fraction of the oil sample including elemental compositions of one or more of sulfur and nitrogen;

a plurality of assigned assay values pertaining to the gas oil fraction of the oil sample including one or more of elemental compositions of sulfur and nitrogen, viscosity, and indicative properties including aniline point, cetane number, cloud point and pour point; and

a plurality of assigned assay values pertaining to the naphtha fraction of the oil sample including one or more of aromatic content, elemental composition of hydrogen and sulfur, paraffin content and octane number.

3. The method of claim 1 , wherein virtual assay data comprises:

a plurality of assigned assay data values pertaining to the oil sample including aromatic content, C5-asphaltenes content, elemental compositions of sulfur and nitrogen, micro-carbon residue content, total acid number and viscosity;

a plurality of assigned assay values pertaining to the vacuum residue fraction of the oil sample including elemental composition of sulfur and micro-carbon residue content;

a plurality of assigned assay values pertaining to the vacuum gas oil fraction of the oil sample including elemental compositions of sulfur and nitrogen;

a plurality of assigned assay values pertaining to the gas oil fraction of the oil sample including elemental compositions of sulfur and nitrogen, viscosity, and indicative properties including aniline point, cetane number, cloud point and pour point; and

a plurality of assigned assay values pertaining to the naphtha fraction of the oil sample including aromatic content, elemental composition of hydrogen and sulfur, paraffin content and octane number.

4. The method of claim 3 , wherein virtual assay data further comprises:

yields of fractions from the oil sample as mass fractions of boiling point ranges, including one or more of naphtha, gas oil, vacuum gas oil and vacuum residue;

composition information of hydrogen sulfide and/or mercaptans in the oil sample and/or its fractions;

elemental compositions of one or more of carbon, hydrogen, nickel, and vanadium;

physical properties of the oil sample and/or its fractions including one or more of API gravity and refractive index; or

indicative properties of the oil sample and/or its fractions including one or more of flash point, freezing point and smoke point.

5. The method of claim 1 , further comprising operating a Fourier transform infrared spectrophotometer over a range of wavenumbers to obtain FTIR spectroscopy data indicative of transmittance over the range of wavenumbers, by carrying out spectroscopy of the oil sample without distillation and in the absence of a solvent.

6. The method of claim 5 , wherein the range of wavenumbers is about 4000-400 or about 4000-700 cm −1 .

7. The method of claim 1 , wherein each assay value is determined by a multi-variable polynomial equation with predetermined constant coefficients developed using linear regression techniques, wherein corresponding variables are the AV and the density of the oil sample.

8. The method of claim 7 , wherein each assay value is determined by

AD=K AD +X 1 AD *AV+X 2 AD *AV 2 +X 3 AD *AV 3 +X 4 AD *ρ*AV

where:

AD is the assigned assay value that is a value and/or property representative of an elemental composition value, a physical property or an indicative property;

AV is the analytical value of the oil sample;

ρ is the density of the oil sample; and

K AD , X1 AD , X2 AD , X3 AD , and X4 AD are constants.

9. The method of claim 7 , wherein each assay value is determined by

AD=K AD +X 1 AD *ρ+X 2 AD *ρ 2 +X 3 AD *ρ 3 +X 4 AD *AV+X 5 AD *AV 2 +X 6 AD *AV 3 +X 7 AD *ρ*AV

where:

AD is the assigned assay value that is a value and/or property representative of an elemental composition value, a physical property or an indicative property;

AV is the analytical value of the oil sample;

ρ is the density of the oil sample; and

K AD , X1 AD , X2 AD , X3 AD , X4 AD , X5 AD , X6 AD and X7 AD are constants.

10. The method of claim 9 , wherein the analytical value is a FTIR index (FTIRI) derived from the transmittance values of the FTIR spectroscopy data.

11. The method of claim 9 , wherein the analytical value is a FTIR index (FTIRI) obtained by a function:

FTIRI oil sample =maxtrans oil sample −maxtrans lowest value

where:

FTIRI oil sample is the FTIRI of the oil sample;

maxtrans oil sample is the maximum transmittance values (in percent) based on FTIR analytic characterization of the oil sample; and

maxtrans lowed value is the lowest of plural maximum transmittance values (in percent) based on FTIR analytic characterization of plural oil samples including the oil sample.

12. A system for producing a virtual assay of an oil sample, wherein the oil sample is characterized by a density, selected from the group consisting of crude oil, bitumen and shale oil, and characterized by naphtha, gas oil, vacuum gas oil and vacuum residue fractions, the system comprising:

a Fourier transform infrared spectrophotometer that outputs Fourier transform infrared (FTIR) spectroscopy data;

a non-volatile memory device that stores calculation modules and data, the data including the FTIR spectroscopy data, wherein the FTIR spectroscopy data is indicative of transmittance over a range of wavenumbers for the oil sample without distillation;

a processor coupled to the non-volatile memory device;

a first calculation module that is stored in the non-volatile memory device and that is executed by the processor, wherein the first calculation module calculates an analytical value (AV) as a function of the FTIR spectroscopy data; and

a second calculation module that is stored in the non-volatile memory device and that is executed by the processor, wherein the second calculation module calculates, as a function of the AV and the density of the oil sample, virtual assay data of the oil sample and the naphtha, gas oil, vacuum gas oil and vacuum residue fractions, said virtual assay data comprising a plurality of assigned data values.

13. The system as in claim 12 , wherein virtual assay data comprises:

a plurality of assigned assay data values pertaining to the oil sample including aromatic content, C5-asphaltenes content, elemental compositions of sulfur and nitrogen, micro-carbon residue content, total acid number and viscosity;

a plurality of assigned assay values pertaining to the vacuum residue fraction of the oil sample including elemental composition of sulfur and micro-carbon residue content;

a plurality of assigned assay values pertaining to the vacuum gas oil fraction of the oil sample including elemental compositions of sulfur and nitrogen;

a plurality of assigned assay values pertaining to the gas oil fraction of the oil sample including elemental compositions of sulfur and nitrogen, viscosity, and indicative properties including aniline point, cetane number, cloud point and pour point;

a plurality of assigned assay values pertaining to the naphtha fraction of the oil sample including aromatic content, elemental composition of hydrogen and sulfur, paraffin content and octane number.

14. The system as in claim 13 , wherein virtual assay data further comprises:

yields of fractions from the oil sample as mass fractions of boiling point ranges, including one or more of naphtha, gas oil, vacuum gas oil and vacuum residue;

composition information of hydrogen sulfide and/or mercaptans in the oil sample and/or its fractions;

elemental compositions of one or more of carbon, hydrogen, nickel, and vanadium;

physical properties of the oil sample and/or its fractions including one or more of API gravity and refractive index; or

indicative properties of the oil sample and/or its fractions including one or more of flash point, freezing point and smoke point.

15. The system of claim 12 , wherein each assay value is calculated and assigned by the second calculation module with a multi-variable polynomial equation with predetermined constant coefficients developed using linear regression techniques, wherein corresponding variables are the AV and the density of the oil sample.

16. The system of claim 15 , wherein each assay value is calculated and assigned by the second calculation module with a function:

AD=K AD +X 1 AD *AV+X 2 AD *AV 2 +X 3 AD *AV 3 +X 4 AD *ρ*AV

where:

AD is the assigned assay value that is a value and/or property representative of an elemental composition value, a physical property or an indicative property;

AV is the analytical value of the oil sample;

ρ is the density of the oil sample; and

K AD , X1 AD , X2 AD , X3 AD , and X4 AD are constants.

17. The system of claim 15 , wherein each assay value is calculated and assigned by the second calculation module with a function:

AD=K AD +X 1 AD *ρ+X 2 AD *ρ 2 +X 3 AD *ρ 3 +X 4 AD *AV+X 5 AD *AV 2 +X 6 AD *AV 3 +X 7 AD *ρ*AV

where:

AD is the assigned assay value that is a value and/or property representative of an elemental composition value, a physical property or an indicative property;

AV is the analytical value of the oil sample;

ρ is the density of the oil sample; and

K AD , X1 AD , X2 AD , X3 AD , X4 AD , X5 AD , X6 AD and X7 AD are constants.

18. The system of claim 17 , wherein the analytical value is a FTIR index (FTIRI) derived from the transmittance values of the FTIR spectroscopy data.

19. The system of claim 17 , wherein the analytical value is a FTIR index (FTIRI) obtained by a function:

FTIRI oil sample =maxtrans oil sample −maxtrans lowest value

where:

FTIRI oil sample is the FTIRI of the oil sample;

maxtrans oil sample is the maximum transmittance values (in percent) based on FTIR analytic characterization of the oil sample; and

maxtrans lowed value is the lowest of plural maximum transmittance values (in percent) based on FTIR analytic characterization of plural oil samples including the oil sample.