Method for estimating physical property information of crude oil sample, method for operating device related to petroleum, computer program, recording medium, computer, device for estimating physical property information of crude oil sample, and system for estimating physical property information of crude oil sample

Abstract

To provide a technique for compressing about 100,000 pieces of component data included in crude oil into a format optimal for CDU processing.SOLUTION: A method for estimating physical property information of a crude oil sample, the method comprising: (1) estimating the physical property information of the crude oil sample based on a measurement result of the crude oil sample by a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FT-ICRMS), predicting molecular structure information and quantitative information of a compound contained in the crude oil sample, (2) ramping the compound contained in the crude oil sample based on the molecular structure information obtained in (1), and (3) estimating physical property information of the crude oil sample by a computer based on physical property information and quantitative information for each compound group classified by the ramping obtained in (2).SELECTED DRAWING: Figure 1

Description

[Technical Field]

[0001] The present disclosure relates to a method for estimating physical property information of a crude oil sample, a method for operating a petroleum-related device, a computer program, a recording medium, a computer, an apparatus for estimating physical property information of a crude oil sample, and a system for estimating physical property information of a crude oil sample. [Background technology]

[0002] In refineries, the crude distillation unit (CDU) consumes a lot of energy and has a significant impact on profits. Optimization control (real-time optimizer (RTO) and advanced process control (APC)) is widely used in these units, which allows the system to determine and operate in a way that maximizes profits. In RTO, general property and composition data such as distillation data of processed crude oil (blended crude oil) are used as input data to derive optimal operation, but in order to further improve optimization control, it is necessary to use detailed component data such as that obtained by FT-ICR MS. Crude oil contains tens to hundreds of thousands of component data items, so it is expected that it will take several hours just to calculate the component data for CDU-processed crude oil. Furthermore, the RTO receives multiple inputs, and the CDU controls from these to find the optimal solution, so there is a need to reduce the amount of component data input. For this reason, conventional technology is unable to utilize component data in the short time required by the RTO. Summary of the Invention

[0003] The present disclosure aims to provide a technology (component data compression / lump tool) for compressing data on approximately 100,000 components contained in crude oil into a format optimized for CDU processing (compressing it into hundreds to thousands of data points). That is, the present disclosure aims to provide at least one of a method for estimating physical property information of a crude oil sample, a method for operating a petroleum-related device, a computer program, a recording medium, a computer, an apparatus for estimating physical property information of a crude oil sample, and a system for estimating physical property information of a crude oil sample.

[0004] One aspect of the present disclosure is a method for estimating physical property information of a crude oil sample, the method including: (1) calculating molecular structure information and quantity information of compounds contained in the crude oil sample based on measurement results of the crude oil sample using a Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS); (2) lumping the compounds contained in the crude oil sample based on the molecular structure information obtained in (1); and (3) estimating the physical property information of the crude oil sample by a computer based on the physical property information and quantity information for each compound group classified by the lumping obtained in (2).

[0005] Another aspect of the present disclosure is a method for operating a petroleum-related apparatus, in which operating conditions are set based on physical property information of a crude oil sample estimated by the above-described method for estimating physical property information of a crude oil sample.

[0006] Yet another aspect of the present disclosure is a computer program for executing the method for estimating physical property information of a crude oil sample or the method for operating a petroleum-related device.

[0007] Yet another aspect of the present disclosure is a recording medium on which the above computer program is recorded.

[0008] Yet another aspect of the present disclosure is a computer that stores the computer program.

[0009] Yet another aspect of the present disclosure is a device for estimating physical property information of a crude oil sample, the device storing the computer program described above.

[0010] Yet another aspect of the present disclosure is a system for estimating physical property information of a crude oil sample, which system stores the above computer program.

[0011] According to the present disclosure, it is possible to prepare component data and general properties estimated from the component data in a short time, as required by RTO. [Brief explanation of the drawings]

[0012] [Figure 1] 10 is a flowchart illustrating an example of processing in step (1). [Figure 2] FIG. 1 is a diagram illustrating an example of a lumping method for a non-heterocyclic molecule group among single-core molecule groups. [Figure 3] FIG. 1 is a diagram illustrating an example of a lumping method for a sulfur atom-containing heterocyclic molecule group among single-core molecule groups. [Figure 4] FIG. 1 is a diagram illustrating an example of a lumping method for a heterocyclic molecular group containing a heteroatom other than a sulfur atom among single-core molecular groups. [Figure 5] FIG. 1 is a diagram illustrating an example of a lumping method for a non-heterocyclic molecule group among double-core molecule groups. [Figure 6] FIG. 1 is a diagram illustrating an example of a lumping method for a sulfur atom-containing heterocyclic molecule group among double-core molecule groups. [Figure 7] FIG. 1 is a diagram illustrating an example of a lumping method for a heterocyclic molecular group containing a heteroatom other than a sulfur atom among double-core molecular groups. [Figure 8] FIG. 1 is a schematic diagram of the estimation system. [Figure 9] FIG. 1 shows the results of a reference example and an example. DETAILED DESCRIPTION OF THE INVENTION

[0013] Hereinafter, embodiments of the present disclosure will be described in detail with reference to the accompanying drawings. However, the present disclosure is not limited to the embodiments described below, and various modifications are possible without departing from the gist of the present disclosure.

[0014] In the present disclosure, when a numerical range is expressed using "to", the numerical values ​​on both sides of the "to" are included in the numerical range.

[0015] [Terms and Expressions] Before describing the embodiments of the present disclosure, the terms and expressions used in this specification will be explained.

[0016] In this disclosure, "crude oil" refers to unrefined petroleum extracted from an oil field and having had gas, water, foreign matter, etc. roughly removed. Crude oil deposits include oil fields (underground), oil shale (contained in underground shale), oil sands, lake asphalt, etc.

[0017] In this disclosure, "petroleum" refers to a general term that includes crude oil, fractions obtained by distilling crude oil, and fractions obtained by subjecting fractions to secondary processing such as reforming and cracking. Alternatively, it may refer to fractions obtained by further fractionating a fraction obtained by distilling crude oil into components such as saturated hydrocarbons and aromatic hydrocarbons.

[0018] Crude oil is a dark, viscous liquid, primarily composed of a mixture of hydrocarbons of various molecular weights. It also contains small amounts of compounds containing sulfur, oxygen, and nitrogen. The elemental composition of crude oil is, for example, 83-87% by mass of carbon, 11-14% by mass of hydrogen, 5% by mass or less of sulfur, and 2% by mass or less of other elements. The specific gravity of crude oil is, for example, approximately 0.75-0.98.

[0019] Petroleum refining is the industrial process of refining crude oil to produce a wide variety of products, including fuel oil and petrochemicals. The term "oil refining facility" refers to the facilities that receive crude oil and manufacture products, as well as various ancillary facilities.

[0020] Crude oil received at an oil refinery is put through an atmospheric distillation unit (CDU, or Crude Distillation) where naphtha (a chemical and gasoline feedstock), kerosene, diesel, heavy oil A, etc. are extracted by boiling point fractionation. The remaining residue is atmospheric residue (heavy oil C). Specifically, crude oil is heated to approximately 370°C in a tubular furnace at atmospheric pressure and evaporated. The crude oil vapor is introduced into a distillation tower (fractionator), and its temperature drops as it rises through the tower. The fractions obtained from atmospheric distillation units, in descending order of boiling point, are off-gas, LPG, naphtha, kerosene, diesel, and heavy oil (atmospheric residue, C heavy oil). Off-gas is primarily composed of methane and ethane and is often used as fuel in factories. LPG is composed of propane and butane and is used as fuel and petrochemical feedstock. Naphtha is composed of hydrocarbons with a boiling point range of approximately 35-180°C and is used as a gasoline feedstock and petrochemical feedstock. Kerosene is composed of hydrocarbons with a boiling point range of approximately 170-250°C and is used as fuel (kerosene, jet fuel) after hydrodesulfurization. Diesel is composed of hydrocarbons with a boiling point range of approximately 240-350°C and is used as fuel after hydrodesulfurization. Heavy oil (atmospheric residue) is composed of hydrocarbons with a boiling point above approximately 350°C and is often distilled and separated into vacuum diesel and vacuum residue in a vacuum distillation unit before being used as a product.

[0021] The residual oil (atmospheric residue, C heavy oil) from the pomace of the atmospheric distillation unit is put into a vacuum distillation unit to extract vacuum diesel. The vacuum distillation unit produces vacuum gas oil and vacuum residue (vacuum residue). Vacuum gas oil is produced by distillation under reduced pressure and is called VGO (Vacuum Gas Oil) or WVGO (Whole Gas Oil). Vacuum gas oil is made up of hydrocarbons with a boiling point range of approximately 350 to 550°C, of ​​which those with a boiling point of approximately 450°C or less are called light vacuum gas oil, and those with a boiling point of approximately 450°C or more are called heavy vacuum gas oil. Vacuum residue is the portion that remains unrefined and is an extremely heavy fraction consisting of hydrocarbons with boiling points above approximately 550°C.

[0022] Light vacuum gas oil is cracked in a fluid catalytic cracker (FCC) to produce butene (a raw material for synthetic rubber, octane improvers, etc.), naphtha, kerosene, and FCC gas oil. Petroleum coke deposited on the catalyst is combusted with air to provide reaction heat. Heavy vacuum diesel is cracked in a hydrocracker to produce LPG, butenes, gasoline, kerosene, and diesel. Hydrogenation breaks the chains into lighter fractions, so there is no coke deposition, but it consumes hydrogen. The vacuum residue is subjected to thermal cracking in a delayed coker, where it is cracked to produce naphtha, gas oil, and petroleum coke.

[0023] In this disclosure, the term "component" refers to a "group of a mixture based on a specific physical or chemical property," i.e., a "fraction separated based on a specific physical or chemical property." For example, a method for separating components based on a specific physical or chemical property is to specify a boiling point range in a distillation test and separate components within that temperature range into a single component. In this case, the mixture is referred to as a "collection of fractions." Alternatively, a "component" may be understood as an individual component of a multi-component mixture, "a collection of molecules recognized as belonging to the same molecular species." Here, "identical" may mean "identical with a completely specified molecular structure" or "isomers (those with the same molecular formula but different structures) are considered identical," for example, "identical in structure as specified by a method such as the JACD method," as described below. Furthermore, it may broadly mean "a collection of molecules grouped together based on an arbitrarily defined criterion."

[0024] In this disclosure, "constituting" does not necessarily mean 100% of all components present in a multi-component mixture. Depending on how the molecular structure of each component identified by this disclosure is utilized and the level of detail required to identify the molecular species as components, "each constituent component" can be appropriately determined. For example, only molecular species present in a certain amount (abundance ratio) or more in a multi-component mixture may be considered "constituting components." It is not necessarily necessary to identify the molecular structures of all the vast number of molecular species, such as petroleum; molecular species present in trace amounts may be ignored, if necessary. For example, if polycyclic aromatic resin (PA) is the target of the "multi-component mixture," the presence of paraffinic compounds and olefinic compounds may be ignored as components of PA.

[0025] In the present disclosure, the term "fraction" may refer to any fraction that indicates the proportion of components present, such as mass fraction, volume fraction, or molar fraction, and is a concept that includes all of these. When calculating the average Hansen Solubility Index value for the entire liquid phase, the volume fraction is preferably used, and the value is calculated as a weighted average value weighted by the volume fraction of each component in the liquid phase.

[0026] In the present disclosure, "specifying a molecular structure" refers to the "molecule" in the above "component" and encompasses any act of specifying information about the structure of the molecule. The degree and display method may be selected appropriately depending on the purpose and necessity. In addition to specifying the structure of the entire molecule, information about the structure of a portion of the molecule may also be incorporated. For example, it is possible to specify only the structure of the core portion, leaving the structures of the side chain portion and crosslinked portion as they are without specifying them, leaving the molecular formula as it is. In the present disclosure, a molecule whose structure is specified by "JACD," which is a molecular structure specified by "JACD" described below, is a concept that includes all isomers due to differences in the bonding positions of the attributes described below. In the present disclosure, the term "molecule" may be understood as a concept that includes all isomers.

[0027] In the present disclosure, "determining the abundance ratio of each component" encompasses any act of determining the ratio of each component that constitutes a mixture. Furthermore, it does not mean that the abundance ratio of all components that constitute a mixture must be determined. It is not necessary to determine the abundance ratio of all components, including components that are present in amounts that are difficult to detect using analytical techniques and components that do not need to be determined, to be considered to have "determined the abundance ratio of each component." Such trace components may be collectively treated as "other components." Furthermore, these components may be excluded from the scope of "each component that constitutes a mixture" and not included in the denominator when calculating the abundance ratio of other components.

[0028] In the present disclosure, "all" does not necessarily mean "100% of all." For example, when the phrase "all peaks" is used in a mass spectrum, it does not necessarily mean "100% of all peaks," but may also be interpreted as meaning peaks other than those that have been appropriately excluded, such as peaks relating to molecules that are not necessarily required for the purpose of the study at hand or peaks that are difficult to distinguish.

[0029] In the present disclosure, the horizontal axis of a "peak" obtained in mass spectrometry is the m / z of the molecular ion or quasi-molecular ion of each component constituting a multi-component mixture. The value indicated by this m / z corresponds to the mass of the molecular ion or quasi-molecular ion, and therefore generally represents the molecular weight of the molecule assigned to that peak. In the present disclosure, this "m / z peak of the molecular ion or quasi-molecular ion obtained in mass spectrometry" may be referred to as a "peak obtained in mass spectrometry" or simply as a "peak." Furthermore, the height of the peak indicates the relative abundance of the molecule assigned to that peak.

[0030] In this disclosure, a "molecular formula" refers to a formula that indicates only the type and number of elements (C, H, N, O, S, etc.) that make up a molecule, without specifying the structure. Because the type and number of elements that make up a molecule are known, information such as the molecular weight and the DBE value, which will be described later, can be obtained.

[0031] In this disclosure, "JACD" (Juxtaposed Attributes for Chemical-structure Description) is a novel display mark for molecular structure that displays the structure of a molecule by the type and number of attributes, without indicating at which position an attribute is attached to another attribute. "Attributes" is a concept that refers to the structural components that make up a molecule. In the case of aromatic compounds, this specifically refers to the aforementioned "core," "bridge," and "side chain." This display method makes it possible to identify the structure of each of the vast number of molecules that make up petroleum to a necessary and sufficient degree. A molecule represented in JACD format and with a determined structure is a concept that includes all isomers resulting from differences in the bonding positions of attributes.

[0032] Using saturated hydrocarbon compounds as an example, the structural information in JACD format (JACD, 6 digits x 8 = 48 alphanumeric characters) and quantity information (molar fraction) are shown below. [ka]

[0033] [Method for estimating the physical properties of crude oil samples] A method for estimating physical property information of a crude oil sample according to one embodiment of the present disclosure includes: (1) calculating molecular structure information and quantity information of compounds contained in the crude oil sample based on the results of measurement of the crude oil sample using a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FT-ICR MS); (2) lumping the compounds contained in the crude oil sample based on the molecular structure information obtained in (1); and (3) estimating the physical property information of the crude oil sample by a computer based on the physical property information and quantity information for each compound group classified by the lumping obtained in (2).

[0034] <Step (1)> Measurement of crude oil samples using FT-ICR MS produces a mass spectrum with m / z on the horizontal axis and peak intensity on the vertical axis. From the mass spectrum, the structure (molecular formula) and amount (molar fraction) of the compound corresponding to each peak can be obtained.

[0035] FIG. 1 is a flowchart illustrating an example of the process in step (1). After pre-separation treatment (S1), crude oil samples are subjected to mass analysis by FT-ICR MS (S2), and structural and quantitative information is assigned to compounds corresponding to the peaks in the mass analysis (S3).

[0036] Crude oil samples contain a variety of molecular species. The ionization efficiency of these molecular species in mass spectrometry varies greatly, which can lead to overestimation or underestimation of certain components without separation pretreatment. In the FT-ICR MS measurement in this disclosure, it is preferable to perform separation pretreatment of crude oil samples based on molecular polarity and structural information (molecular size, number of aromatic rings). Separation pretreatment is performed based on polarity and structural information (molecular size, number of aromatic rings), for example. This separation pretreatment method separates crude oil samples into seven fractions (Saturate, Mono-Aroma, Di-Aroma, Poly-Aroma, Poly-Resin, Polarity-Resin, and Asphaltene) based on molecular polarity.

[0037] The crude oil sample (or the fractionated crude oil sample, if pre-separation treatment has been performed) is analyzed at the molecular level using FT-ICR MS.

[0038] The crude oil sample is preferably a sample collected from an atmospheric residue (AR), vacuum gas oil (VGO), or vacuum residue (VR) fraction.

[0039] In analysis using FT-ICR MS, samples are ionized using an ionization method that is appropriately selected from atmospheric pressure photoionization (APPI), electrospray ionization (ESI), laser desorption / ionization (LDI), etc., depending on the sample. The APPI method can efficiently ionize non-polar and aromatic molecules, while the ESI method can ionize mainly polar molecules. The LDI method is highly sensitive to condensed aromatic rings and nitrogen-containing compounds. Furthermore, silver ions (Ag + ) as a supporting substance, it can also be used to detect saturated compounds that cannot be ionized by the AIPP method or ESI method.

[0040] FT-ICR MS can determine m / z to four decimal places, and the exact mass ( 12 If C is exactly 12, the monoisotopic mass to six decimal places is 1 H is 1.007825, 32S is 31.972071. By matching the numbers, the molecular formula of the compound can be determined almost uniquely.

[0041] Once the molecular formula is determined, it is possible to calculate the DBE (Double Bond Equivalence) value, which is an index of the degree of unsaturation. c H h N n O o S s (where c, h, n, o, and s represent the number of carbon atoms, hydrogen atoms, nitrogen atoms, oxygen atoms, and sulfur atoms, respectively), the DBE value can be calculated using formula (1).

[0042]

number

[0043] As can be seen from equation (1), the presence of S in the molecular formula does not affect the DBE value. The DBE value generally indicates the degree of unsaturation in the molecule, particularly the presence of double bonds and rings.

[0044] Analysis using FT-ICR MS allows the molecular formula to be assigned almost uniquely to the detected component, but since one molecular formula can correspond to multiple isomers, more in-depth analysis is required to obtain specific structural information.

[0045] Furthermore, due to the characteristics of FT-ICR MS, even if the molecular formula is the same, for example, if hydrogen ions are added to the molecular ion, the mass may differ from that of the original molecular ion, and therefore appear as a different peak. Therefore, even if a different peak appears in the measurement, if the types and numbers of elements constituting the molecular formula are the same, it can be considered to be the "same molecular formula." In the phrase "a molecule corresponding to that molecular formula," "that molecular formula" can also be considered to mean this "same molecular formula." Furthermore, when referring to a "certain peak," it can also be considered to be a concept that collectively captures all peaks of various m / z that are considered to represent the "same molecular formula" in the above sense.

[0046] In this disclosure, it is preferable to perform collision-induced dissociation (CID) at low energy in an FT-ICR MS instrument and observe the building blocks (cores) of petroleum molecules as fragment ions. CID cleaves the molecular side chains and crosslinks, reducing the number of carbon atoms per compound and the DBE value. The conditions for CID are collision energies that can effectively cleave crosslinks and side chains in the molecule, for example, 10 to 50 kcal / mol is preferred, and 20 to 40 kcal / mol is more preferred. Note that 40 kcal / mol corresponds to 32 eV when the molecular weight is 700.

[0047] By using FT-ICR MS, the molecular composition generated is based on the actual molecular formula and its abundance, resulting in a more accurate molecular composition. In this disclosure, it is preferable to assign a new chemical formula, Juxtaposed Attributes for Chemical-structure Description (JACD), which describes structural attributes to the peak (parent molecule) before decomposition by CID, based on data obtained before and after CID using FT-ICR MS. In this case, it is preferable to use analytical information such as fractional yield as input in addition to FT-ICR MS data.

[0048] Identification of the core structure The fragment ions observed after CID are compared and collated with a list of presumed core structures to assign core structures to the observed peaks. The list of core structures is preferably created by dividing the core structure into three parts (benzene ring, naphthene ring, and heterocycle) and combining them comprehensively, as shown in the formula below.

[0049] [ka]

[0050] One method for identifying the core structure after CID involves creating a "core structure list" in advance, which lists various core models that are expected to constitute each component molecule of a multi-component mixture, comparing the information stored in the list, such as the molecular weight of the core and the type and number of heteroatoms, with the core information obtained above, selecting the core model that is considered most appropriate from this list, and identifying that core as the core in question. This method allows cores to be assigned to all peaks obtained in FT-ICR MS analysis after collision-induced dissociation, making it possible to determine their structures. The types of cores to be stored in the core structure list are not particularly limited and can be any type, but the validity of the selection of cores to be stored will be directly linked to the validity of the structure identification of each core.

[0051] In this disclosure, "core" refers to a type of "attribute" in JACD, specifically, any one selected from the group consisting of a benzene ring, a naphthenic ring, and a heterocycle, or two or more rings selected from the group consisting of a benzene ring, a naphthenic ring, and a heterocycle, with overlaps allowed, that are directly bonded without being bridged. Because bridges and side chains are attributes separate from "core," "core" refers to one that has no bridges or side chains.

[0052] On the other hand, "single core" is a concept that refers to a molecule that has only one of the above cores. Because it is a concept that refers to a molecule, it also includes those in which a side chain is attached to the core. A molecule in which two or more of the above cores are crosslinked is called a "multicore." Because "multicore" also means a molecule, it also includes those in which a side chain is attached to the core. A molecule in which two cores are crosslinked is called a "double core." For example, a naphthalene molecule is a molecule that has only one naphthalene ring in which two benzene rings are directly bonded, not crosslinked, so it is a "single core," not a "double core." Note that a core that contains a heteroatom is also called a "heterocore."

[0053] Combinatorial estimation of core structure The number of cores constituting a molecule is not always one (single core). If the degree of unsaturation after CID decreases compared to before CID, it means that the cross-linking site connecting the cores has been broken. The specific core combinations cannot be estimated solely from the information obtained from the core structure analysis (type and amount of core structure). It is preferable to assume that the molecular structure is not only a single core but also a multi-core, and that heteroatoms are contained only within the core structure. The abundance ratio of the multi-core is preferably the product of the abundance ratios of each core that constitutes it. Furthermore, since the abundance ratio of the single core decreases as the degree of unsaturation of the parent molecule increases, it is preferable to add a factor that increases or decreases according to the increase in the degree of unsaturation of the parent molecule.

[0054] Side chain and cross-link prediction and JACD format structural information The total amount of side chains and crosslinks is calculated by dividing the molecular formula of the molecule by the total amount of side chains and crosslinks, and the total amount of side chains and crosslinks is calculated by the allocation rule. This, along with the identification and combination estimation of the core structure, allows us to assign structural information in the JACD format to each peak observed before CID. In the JACD format, cores (core 1, core 2, core 3), bridges (bridge 1, bridge 2), and side chains (side chain 1, side chain 2, side chain 3) are each represented by a 6-digit ID, and compounds are represented by a 48-digit ID. For example, the structural information in JACD format for the compound represented by the following structural formula is as follows:

[0055] [ka]

[0056] Using the JACD format ID, it is possible to quickly search for physical property information associated with the molecular structure in the entire petroleum molecular database (ComCat: Compounds Catalogue). ComCat contains more than 25 million compounds that may be contained in petroleum, along with JACDs, representative structural formulas, and more than 20 types of physical property values.

[0057] Molecular composition optimization The sensitivity of individual peaks in mass spectrometry is not uniform; it depends on the molecular structure type and molecular weight. While type-specific sensitivity issues can be largely resolved through high-precision type-specific separation, sensitivity differences due to molecular weight may require correction. For fractionated crude oil samples, the hydrogen / carbon (H / C) atomic ratio is the most descriptive physical property; if this value is the same, other physical properties will also be roughly the same. Therefore, molecular weight distribution correction is performed using the H / C atomic ratio as a parameter. If the H / C atomic ratio estimated from mass spectrometry matches the sample's elemental analysis results, the mass spectrometry peak sensitivity is considered to be the same. However, if there is a significant difference in this value, the peak sensitivity in mass spectrometry differs, i.e., sensitivity declines in the high molecular weight region. The molecular weight at which this decline begins and the extent of this decline vary strictly depending on the sample and analytical conditions. For example, in the APPI method, sensitivity declines can occur above a molecular weight of approximately 600. Therefore, the H / C atomic ratio is corrected by multiplying the peak with reduced sensitivity by a set factor to correct the peak sensitivity.

[0058] Correction factor for peak i (f i ) is the molecular weight at which the sensitivity starts to decrease (M c ) Hereinafter, the sensitivity reduction is corrected by equation (2), and for molecular weights above that, the sensitivity reduction is corrected by equation (3).

[0059]

number

[0060] In equation (2), α is f i From this, the abundance (molar fraction) of peak i obtained by mass spectrometry is expressed as I i Then, the carbon number of each peak (C i ), number of hydrogen atoms (H i ) is known, the total carbon number of the sample (C m ) and the number of hydrogen atoms (H m ) is calculated using equations (4) and (5).

[0061]

number

[0062] Next, the difference with the result of elemental analysis is taken as δ, and α and M are adjusted so that equation (6) is minimized. i Determine.

[0063]

number

[0064] The total abundance of each peak calculated in this way is corrected to 100% to obtain the final result. This correction ensures that the abundance in the high molecular weight region is in line with that of the actual sample.

[0065] By performing the above processing, it is possible to calculate molecular structure information and quantity information of compounds contained in a crude oil sample based on the measurement data of the crude oil sample by FT-ICR MS.

[0066] <Step (2)> The compounds contained in the crude oil sample obtained in step (1) above are classified by lumping.

[0067] The compound group classified by lumping is preferably a compound group contained in atmospheric residue (AR), vacuum gas oil (VGO), or vacuum residue (VR) fraction.

[0068] (Classification of compounds) The lumping of compound groups contained in the crude oil sample is preferably classified into at least acyclic saturated aliphatic molecular groups, single-core molecular groups, and double-core molecular groups.

[0069] Acyclic saturated aliphatic molecule group The above acyclic saturated aliphatic molecules are linear or branched chain molecules of the formula C n H 2n+2 (n is an integer of 1 or more).

[0070] Single-core molecular group The single-core molecule group is a group of molecules consisting of compounds with only one "core." The "core" is one of the attributes of JACD, and specifically refers to an aromatic ring, naphthenic ring, or heterocyclic ring itself, or a fused ring in which two or more rings selected from the group consisting of aromatic rings, naphthenic rings, and heterocyclic rings, with overlapping, are directly bonded without being bridged. The aromatic ring is a hydrocarbon ring having aromaticity, and non-limiting examples of the aromatic ring include a benzene ring and a naphthalene ring. Note that the "core" does not include crosslinks or side chains, as these are separate attributes from the "core."

[0071] The single-core molecule group preferably includes at least one selected from the group consisting of a non-heterocyclic molecule group, a sulfur atom-containing heterocyclic molecule group, and a heterocyclic molecule group containing a heteroatom other than a sulfur atom.

[0072] The non-heterocyclic molecules are molecules having a single core consisting of at least one hydrocarbon ring selected from the group consisting of naphthenic and benzene rings, with overlaps permitted. When the core consists of two or more hydrocarbon rings, the hydrocarbon rings are directly bonded to each other, rather than being bridged.

[0073] Non-limiting examples of naphthenic rings are shown below: [ka]

[0074] The sulfur atom-containing heterocyclic molecule group is a group consisting of molecules having only one core containing a heterocycle containing at least one sulfur atom as a heteroatom (excluding rings containing heteroatoms other than sulfur atoms; hereinafter also referred to as "sulfur atom-containing heterocycle"). The core may contain a hydrocarbon ring in addition to the sulfur atom-containing heterocycle. The hydrocarbon ring is preferably selected from the group consisting of naphthene rings and benzene rings, with overlapping rings permitted.

[0075] Non-limiting examples of sulfur atom-containing heterocycles are shown below. [ka]

[0076] The heterocyclic molecule group containing a heteroatom other than a sulfur atom is a group consisting of molecules having only one core containing a heterocycle containing a heteroatom other than a sulfur atom. The core may contain, in addition to the heterocycle containing a heteroatom other than a sulfur atom, a ring selected from the group consisting of a sulfur-containing heterocycle and a hydrocarbon ring, with overlapping. The hydrocarbon ring is preferably selected from the group consisting of a naphthene ring and a benzene ring, with overlapping.

[0077] Examples of the heterocycle containing a heteroatom other than a sulfur atom include a heterocycle containing only a nitrogen atom as the heteroatom, a heterocycle containing only an oxygen atom as the heteroatom, a heterocycle containing a nitrogen atom and an oxygen atom as the heteroatom, and a heterocycle containing a sulfur atom and a nitrogen atom as the heteroatom.

[0078] Non-limiting examples of heterocycles containing heteroatoms other than sulfur atoms are shown below. [ka]

[0079] Double-core molecular group The double-core molecule group is a molecular group consisting of compounds with only two "cores." The "cores" are as described for the single-core molecule group. Compounds included in the double-core molecule group have "bridges" connecting the "cores." The combination of "cores" in the double-core molecular group may include a combination of two cores containing only hydrocarbon rings, a combination of one core containing only hydrocarbon rings and one core containing a heterocycle, or a combination of two cores containing heterocycles. The heterocycle further includes sulfur-containing heterocycles containing only sulfur atoms as heteroatoms and heterocycles containing heteroatoms other than sulfur atoms as heteroatoms. Among double-core molecular groups, those in which both cores contain only hydrocarbon rings are called non-heterocyclic molecular groups; those in which the two cores contain sulfur-atom-containing heterocycles, with one core containing no heterocycles containing heteroatoms other than sulfur atoms and one core containing only hydrocarbon rings, or those in which the two cores contain sulfur-atom-containing heterocycles, with two cores containing no heterocycles containing heteroatoms other than sulfur atoms, are called sulfur-atom-containing heterocyclic molecular groups; and those in which the two cores contain one core containing a heterocycle containing a heteroatom other than sulfur atoms and one core containing no hydrocarbon, or those in which the two cores contain two heterocycles containing heteroatoms other than sulfur atoms, are called heterocyclic molecular groups containing heteroatoms other than sulfur atoms.

[0080] (Compound ramping) An example of a method for lumping a compound will now be described. Based on the molecular structure information obtained in step (1), the compounds are classified into acyclic saturated aliphatic molecular groups, single-core molecular groups, and double-core molecular groups, as described above.

[0081] Lumping of acyclic saturated aliphatic molecular groups. The acyclic saturated aliphatic molecular group is ramped according to the number of carbon atoms constituting the molecule. The number of components to which the acyclic saturated aliphatic molecular group is ramped can be set appropriately. For example, the number can be ramped to about 10 to 100 components, about 30 to 80 components, or about 50 components.

[0082] Lumping of single-core molecular groups The single-core molecules are further classified into non-heterocyclic molecules, sulfur atom-containing heterocyclic molecules, and heterocyclic molecules containing a heteroatom other than sulfur.

[0083] Lumping of non-heterocyclic molecular groups Of the single-core molecule group, the non-heterocyclic molecule group is preferably divided according to the structure and number of rings constituting the core, and further lumped according to the number of side chains. The number of components to which the non-heterocyclic molecular group is ramped can be set appropriately. For example, the entire single-core molecular group can be ramped to about 50 to 500 components, about 100 to 400 components, about 100 to 300 components, or about 150 components.

[0084] In the example shown in FIG. 2, the non-heterocyclic molecular group is lumped as described below. Among the molecular groups whose cores contain a total of one benzene ring and one naphthene ring, the molecular groups containing one benzene ring are classified into groups with 0-4, 5-9, 10-14, 15-19, 20-24, 25-29, 30-39, 40-49, and 50 or more side chains, and the molecular groups containing one naphthene ring are classified into groups with 0-4, 5-9, 10-14, 15-19, 20-24, 25-29, 30-39, 40-49, and 50 or more side chains. Among molecular groups whose cores contain a total of two benzene rings and two naphthene rings, those containing two benzene rings are classified into groups with 0-4, 5-9, 10-14, 15-19, 20-24, 25-29, 30-39, 40-49, and 50 or more side chains, respectively. Those containing 0-1 benzene ring and 1-2 naphthene rings (however, the total number of benzene rings and naphthene rings is 2) are classified into groups with 0-4, 5-9, 10-14, 15-19, 20-24, 25-29, 30-39, 40-49, and 50 or more side chains, respectively. Among molecular groups whose cores contain a total of three benzene rings and naphthene rings, those containing three benzene rings are classified into groups with 0 to 19, 20 to 39, and 40 or more side chains, respectively, and those containing 0 to 2 benzene rings and 1 to 3 naphthene rings (however, the total number of benzene rings and naphthene rings is 3) are classified into groups with 0 to 19, 20 to 39, and 40 or more side chains, respectively. Among molecular groups whose cores contain a total of four benzene rings and naphthene rings, those containing four benzene rings are classified into groups with 0 to 19, 20 to 39, and 40 or more side chains, respectively. Those containing 0 to 3 benzene rings and 1 to 4 naphthene rings (however, the total number of benzene rings and naphthene rings is four) are classified into groups with 0 to 19, 20 to 39, and 40 or more side chains, respectively. For molecules with a core containing 5 to 11 benzene and naphthenic rings in total, the total number of rings is used as the metric, regardless of the number of side chains.

[0085] Lumping of sulfur-containing heterocyclic molecular families. Of the above single-core molecule groups, the sulfur atom-containing heterocyclic molecule groups are preferably classified according to the structure and number of rings constituting the core, and further lumped according to the number of side chains. The number of components to which the sulfur atom-containing heterocyclic molecular group is ramped can be appropriately set. For example, the entire single-core molecular group can be ramped to about 50 to 500 components, about 100 to 400 components, about 100 to 300 components, or about 150 components.

[0086] In the example shown in FIG. 3, a group of sulfur atom-containing heterocyclic molecules is lumped as described below. For the group of molecules whose core contains one sulfur atom-containing heterocycle, the number of side chains is ramped up to groups of 0-4, 5-9, 10-14, 15-19, 20-24, 25-29, 30-39, 40-49, and 50 or more. For the molecular group whose core contains 1-2 sulfur atom-containing heterocycles and 0-1 hydrocarbon ring (benzene ring and naphthene ring) (the total number of sulfur atom-containing heterocycles and hydrocarbon rings is 2), the number of side chains is classified into groups of 0-4, 5-9, 10-14, 15-19, 20-24, 25-29, 30-39, 40-49, and 50 or more. The molecular group whose core contains 1 to 3 sulfur atom-containing heterocycles and 0 to 2 hydrocarbon rings (benzene rings and naphthenic rings) (the total number of sulfur atom-containing heterocycles and hydrocarbon rings is 3) is classified into groups with 0 to 19 side chains, 20 to 39 side chains, and 40 or more side chains. The molecular group whose core contains 1 to 4 sulfur atom-containing heterocycles and 0 to 3 hydrocarbon rings (benzene rings and naphthenic rings) (the total number of sulfur atom-containing heterocycles and hydrocarbon rings is 4) is classified into groups with 0 to 19, 20 to 39, and 40 or more side chains. For molecules whose cores contain 5 to 11 sulfur-containing heterocycles and hydrocarbon rings (benzene and naphthenic rings), the total number of rings is used as the metric, regardless of the number of side chains.

[0087] Lumping of heterocyclic molecular groups containing heteroatoms other than sulfur atoms Of the above single-core molecule groups, heterocyclic molecule groups containing heteroatoms other than sulfur atoms are preferably classified according to the structure and number of rings constituting the core, and further lumped according to the number of side chains. The number of components to which the heterocyclic molecular group containing a heteroatom other than a sulfur atom is ramped can be appropriately set. For example, the entire single-core molecular group can be ramped to about 50 to 500 components, about 100 to 400 components, about 100 to 300 components, or about 150 components.

[0088] In the example shown in FIG. 4, a heterocyclic molecular group containing a heteroatom other than a sulfur atom is lumped as described below. Molecules containing one heterocycle whose core contains a heteroatom other than a sulfur atom are lumped together. The molecular group whose core contains 1-2 heterocycles containing heteroatoms other than sulfur atoms and 0-1 other rings (benzene ring, naphthene ring, and sulfur atom-containing heterocycle) (total number of rings is 2) is classified into groups with 0-19 side chains and 20 or more side chains. Molecular groups whose cores contain 1 to 3 heterocycles containing heteroatoms other than sulfur atoms and 0 to 2 other rings (benzene rings, naphthene rings, and sulfur-containing heterocycles) (total number of rings is 3) are classified into groups with 0 to 9, 10 to 19, and 20 or more side chains. Molecular groups whose cores contain 1 to 4 heterocycles containing heteroatoms other than sulfur atoms and 0 to 3 other rings (benzene rings, naphthene rings, and sulfur-containing heterocycles) (total number of rings is 4) are classified into groups with 0 to 4, 5 to 9, 10 to 19, and 20 or more side chains. Molecular groups whose cores contain 1 to 5 heterocycles containing heteroatoms other than sulfur atoms and 0 to 4 other rings (benzene rings, naphthene rings, and sulfur-containing heterocycles) (total number of rings is 5) are classified into groups with 0 to 9, 10 to 19, and 20 or more side chains. The molecular group whose core contains 1 to 6 heterocycles containing heteroatoms other than sulfur atoms and 0 to 5 other rings (benzene rings, naphthene rings, and sulfur-containing heterocycles) (total number of rings is 6) is classified into groups with 0 to 19 side chains and 20 or more side chains. For molecular groups whose cores contain 7 to 11 heterocycles containing heteroatoms other than sulfur atoms, hydrocarbon rings (benzene rings and naphthenic rings), and sulfur-containing heterocycles in total, the total number of rings is used as the metric, regardless of the number of side chains.

[0089] Lumping of double-core molecular groups The double-core molecules are further classified into non-heterocyclic molecules, sulfur atom-containing heterocyclic molecules, and heterocyclic molecules containing a heteroatom other than sulfur.

[0090] Lumping of non-heterocyclic molecular groups Of the double-core molecule group, the non-heterocyclic molecule group is preferably divided according to the structure and number of rings constituting the core, and further lumped according to the number of side chains. The number of components to which the non-heterocyclic molecular group is ramped can be set appropriately. For example, the double-core molecular group as a whole can be ramped to about 50 to 500 components, about 100 to 400 components, about 100 to 300 components, or about 150 components.

[0091] In the example shown in FIG. 5, the non-heterocyclic molecular group is lumped as described below. For molecular groups in which the total number of benzene rings and naphthene rings contained in the two cores is 2 to 5, the number of side chains is ramped up for each total number of rings into groups with 0 to 19, 20 to 39, and 40 or more side chains. For molecules with a total of 6 to 20 benzene and naphthenic rings in the two cores, the total number of rings is used as the metric. The number of side chains is not taken into account.

[0092] Lumping of sulfur-containing heterocyclic molecular families. Of the double-core molecules, the sulfur-atom-containing heterocyclic molecules are preferably classified according to the structure and number of rings constituting the core, and further lumped according to the number of side chains. The number of components to which the sulfur atom-containing heterocyclic molecular group is ramped can be appropriately set. For example, the double-core molecular group as a whole can be ramped to about 50 to 500 components, about 100 to 400 components, about 100 to 300 components, or about 150 components.

[0093] In the example shown in FIG. 6, a group of sulfur atom-containing heterocyclic molecules is lumped as described below. For molecular groups in which the total number of sulfur atom-containing heterocycles, benzene rings, and naphthenic rings contained in two cores is 2 to 5, the number of side chains is classified into groups of 0 to 19, 20 to 39, and 40 or more for each total number of rings. For molecular groups in which the total number of sulfur-containing heterocycles, benzene rings, and naphthenic rings contained in the two cores is 6 to 20, the total number of rings is used as the metric. The number of side chains is not taken into account.

[0094] Lumping of heterocyclic molecular groups containing heteroatoms other than sulfur atoms Of the double-core molecules, heterocyclic molecules containing heteroatoms other than sulfur atoms are preferably classified according to the structure and size of the rings constituting the core, and further lumped by the number of side chains. The number of components to which the heterocyclic molecular group containing a heteroatom other than a sulfur atom is ramped can be appropriately determined. For example, the double-core molecular group as a whole can be ramped to about 50 to 500 components, about 100 to 400 components, about 100 to 300 components, or about 150 components.

[0095] In the example shown in FIG. 7, a heterocyclic molecular group containing a heteroatom other than a sulfur atom is lumped as described below. For molecular groups in which the total number of heterocycles containing heteroatoms other than sulfur atoms contained in the two cores, sulfur atom-containing heterocycles, benzene rings, and naphthene rings is 2 to 5, the number of side chains is classified into groups of 0 to 19 and 20 or more for each total number of rings. For molecular groups with a total number of heterocycles containing heteroatoms other than sulfur atoms, sulfur-containing heterocycles, benzene rings, and naphthenic rings in the two cores, ranging from 6 to 20, the total number of rings is used as the metric. The number of side chains is not taken into account.

[0096] <Step (3)> The physical property information of the crude oil sample is estimated by a computer based on the physical property information and quantity information for each compound group classified by the lumping, obtained in the above step (2). Depending on the performance of the computer, it is also possible to use information of 100,000 or more before lumping.

[0097] (Physical property information and quantity information for each compound group) Physical property information and quantity information are obtained for each compound group classified by lumping.

[0098] The physical property information is, for example, at least one physical property value selected from the group consisting of boiling point, melting point, critical temperature, critical pressure, critical volume, vapor pressure, liquid density, gas viscosity, liquid viscosity, Gibbs free energy of formation, polarizability, dielectric constant, heat of formation, heat capacity, dipole moment, enthalpy, and entropy. The above physical property values ​​are values ​​that can be calculated, for example, by the calculation methods shown in the table below.

[0099] [Table 1]

[0100] As the physical property information for each compound group classified by lumping, it is preferable to use the physical property information of a representative compound of the compound group. The representative compound of the above compound group is, for example, the compound with the highest molar fraction in the compound group, i.e., the compound with the highest molar fraction in the crude oil sample. For example, in the lumping of non-heterocyclic molecules among single-core compounds (Figure 2), the group of compounds with one benzene ring and 0 to 4 side chains includes benzene, toluene, o-xylene, m-xylene, p-xylene, 1,2,3-trimethylbenzene, 1,2,4-trimethylbenzene, and 1,3,5-trimethylbenzene. If the amount of benzene is the highest among these compounds, i.e., the molar fraction is the highest, then the representative compound is benzene. The physical property information of the representative compounds can be searched using, for example, a database of all petroleum compounds (ComCat: Compounds Catalogue).

[0101] As the quantity information for each compound group classified by lumping, it is preferable to use the sum of the amounts (molar fractions) of the compounds contained in the compound group.

[0102] (Estimation of crude oil physical properties) In step (2), it is preferable to integrate the property information and quantity information for each compound group classified by lumping, and estimate the property information of the crude oil by computer. As the physical property information of crude oil, density, boiling point, melting point, Hansen solubility, etc. are preferable, and these physical property values ​​can be estimated based on the equation of state.

[0103] [Operation method of petroleum-related equipment] A method for operating an oil-related device according to one embodiment of the present disclosure is characterized in that operating conditions are set based on physical property information of a crude oil sample estimated by the above-described method for estimating physical property information of a crude oil sample.

[0104] According to the operating method of the oil refining device of this embodiment, for example, it is possible to create input information for RTO at the notebook computer level by using a lamp, which reduces the introduction cost and allows for widespread use.

[0105] The petroleum-related units include, for example, atmospheric distillation units, vacuum distillation units, and secondary units. The crude distillation unit (CDU) is a device that distills crude oil at atmospheric pressure. By distilling crude oil at atmospheric pressure, off-gas, LPG, naphtha, kerosene, diesel, heavy oil (atmospheric residue, heavy oil C), etc. can be fractionated from the crude oil. The vacuum distillation unit can fractionate atmospheric residue into vacuum gas oil, vacuum residue (vacuum residue oil), etc. by distilling atmospheric residue at a pressure lower than atmospheric pressure. The secondary unit is a device such as a cracking unit or a polymerization unit. While simply distilling crude oil results in a fixed proportion of petroleum products such as naphtha, gasoline, kerosene, diesel, and heavy oil, the use of secondary units makes it possible to adjust the proportion of petroleum products produced from crude oil.

[0106] The operating conditions of the above-mentioned device are set based on the physical property information of the crude oil sample, as in the past. However, in the present disclosure, by compressing the 100,000 or more components contained in the crude oil sample to, for example, about 500 components, it is possible to significantly reduce the amount of data while reflecting the physical property information of the original crude oil sample.

[0107] [Computer program, recording medium, computer] In the present disclosure, the process of predicting molecular structure information and quantity information of compounds contained in the crude oil sample based on the measurement results of the crude oil sample by FT-ICR MS, the process of lumping the compounds contained in the crude oil sample based on the molecular structure information, and the process of estimating physical property information of the crude oil sample based on physical property information and quantity information for each compound group classified by lumping can be performed by hardware, software, or a combination of these. When performing the processes by software, a program recording the processing sequence can be installed and executed in the memory of a computer incorporated in dedicated hardware, or the program can be installed and executed on a general-purpose computer capable of performing various processes.

[0108] For example, the program may be pre-recorded on a hard disk or ROM as a recording medium, or may be temporarily or permanently stored (recorded) on a removable recording medium such as a flexible disk, CD-ROM, MO disk, DVD, magnetic disk, or semiconductor memory.

[0109] In addition to being installed on a computer from a removable recording medium such as those described above, a program can also be transferred wirelessly to a computer from a download site or transferred to a computer via a wired connection via a network such as a LAN or the Internet.The computer can then receive the program transferred in this way and install it on a recording medium such as an internal hard disk.

[0110] The method of the present disclosure can be suitably implemented by a computer having the above computer program stored in an internal storage device.

[0111] Furthermore, the various processes described in this specification may not only be executed in chronological order as described, but may also be executed in parallel or individually depending on the processing capabilities and needs of the devices that execute the processes. Furthermore, in this specification, a system refers to a logical collective configuration of multiple devices, and is not limited to devices that are all housed in the same housing.

[0112] The computer may be of various types, such as a laptop, desktop, rack-mounted, or tablet type, but a laptop type is preferred from the standpoint of space saving and portability.

[0113] [Estimation device, estimation system] The present disclosure also provides an apparatus and system for estimating physical property information of a crude oil sample, which store the above computer program.

[0114] The estimation system 1 shown in FIG. 8 is (1) a measurement result input unit 10 for inputting the measurement results of a crude oil sample by FT-ICR MS; (2) a molecular structure information / quantity information prediction unit 20 that predicts molecular structure information and quantity information of compounds contained in the crude oil sample based on the FT-ICR MS measurement results input to the measurement result input unit 10; (3) a lumping processing unit 30 that lumps compounds contained in the crude oil sample based on the molecular structure information obtained by the molecular structure information / quantity information prediction unit 20; (4) a property information estimation unit 40 that estimates property information of the crude oil sample based on property information and quantity information for each compound group classified by lumping; (5) A physical property information output unit 50 that outputs the estimation results of the physical property information estimation unit 40 Equipped with The molecular structure information / quantity information prediction unit 20 is configured to be able to access the "core structure list" database 12 and the "ComCat" database 13 during processing.

[0115] The embodiments disclosed in this specification, as well as specific examples and preferred examples of each element, are merely illustrative and do not limit the present disclosure in any way.

[0116] [1] A method for estimating physical property information of a crude oil sample, comprising: (1) predicting molecular structure information and quantity information of compounds contained in the crude oil sample based on the measurement results of the crude oil sample using a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FT-ICR MS); (2) lumping compounds contained in the crude oil sample based on the molecular structure information obtained in (1); and (3) A step of estimating physical property information of the crude oil sample by computer based on the physical property information and quantity information for each compound group classified by the lumping obtained in (2). A method comprising: [2] The method according to [1], wherein the compound groups classified by the lumping are classified into at least an acyclic saturated aliphatic molecule group, a single-core molecule group, and a double-core molecule group. [3] The method according to [1] or [2], wherein the compound group classified by the lumping is a compound group contained in atmospheric residue (AR), vacuum gas oil (VGO), or vacuum residue (VR) fraction. [4] The method according to [2], wherein the single-core molecular group comprises at least one selected from the group consisting of a non-heterocyclic molecular group, a sulfur atom-containing heterocyclic molecular group, and a heterocyclic molecular group containing a heteroatom other than a sulfur atom. [5] The method according to [2], wherein the double-core molecular group comprises at least one selected from the group consisting of a non-heterocyclic molecular group, a sulfur atom-containing heterocyclic molecular group, and a heterocyclic molecular group containing a heteroatom other than a sulfur atom. [6] The method according to any one of [1] to [5], wherein the physical property information includes at least one selected from the group consisting of boiling point, melting point, critical temperature, critical pressure, critical volume, vapor pressure, liquid density, gas viscosity, liquid viscosity, Gibbs free energy of formation, polarizability, dielectric constant, heat of formation, heat capacity, dipole moment, enthalpy, and entropy. [7] The method according to any one of [1] to [6], wherein the step (2) includes integrating the physical property information and quantity information for each compound group classified by the lumping to estimate the physical property information of the crude oil sample by computer. [8] The method according to any one of [1] to [7], wherein molecular structure information of compounds contained in the crude oil sample is predicted based on indicators including a core structure, a side chain, and a cross-link. [9] A method for operating an oil-related apparatus, in which operating conditions are set based on information on the physical properties of a crude oil sample estimated by a method according to any one of [1] to [8].

[10] The method according to [9], wherein the petroleum-related unit is an atmospheric distillation unit, a vacuum distillation unit, or a secondary unit.

[11] A computer program for executing the method according to any one of [1] to

[10] .

[12] A recording medium on which the computer program described in

[11] is recorded.

[13] A computer storing the computer program described in

[11] .

[14] An apparatus for estimating physical property information of a crude oil sample, storing the computer program described in

[11] .

[15] A system for estimating physical property information of crude oil samples, storing the computer program described in

[11] . [Example]

[0117] The present disclosure will be described in more detail below using examples, but the scope of the present disclosure is not limited to the examples described below.

[0118] [Reference Examples and Working Examples] Using light Middle Eastern crude oil, three cases were compared: 1) actual measurements, 2) 100,000 component information (physical property calculations using FT-ICR MS data), and 3) 500 component information lumping. The results are shown in Figure 9. The calculation accuracy for the yield required for CDU optimization was the same. The density at 15°C (density @ 15°C) was 0.05 g / cm 3 Although some degree of dissociation was observed, it met the required standard. [Explanation of symbols]

[0119] 1. Estimation System 10 Measurement result input section 11 FT-ICR MS instrument 12 "Core Structure List" Database 13 "ComCat" Database 20 Molecular structure information and quantity information prediction section 30 Ramping processing section 40 Physical property information estimation department 50 Physical property information output section

Claims

1. 1. A method for estimating physical property information of a crude oil sample, comprising: (1) predicting molecular structure information and quantity information of compounds contained in the crude oil sample based on the measurement results of the crude oil sample using a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FT-ICR MS); (2) lumping compounds contained in the crude oil sample based on the molecular structure information obtained in (1); and (3) A step of estimating physical property information of the crude oil sample by a computer based on the physical property information and quantity information for each compound group classified by the lumping obtained in (2). A method comprising:

2. The method according to claim 1, wherein the compound groups classified by the lumping are at least classified into an acyclic saturated aliphatic molecule group, a single-core molecule group, and a double-core molecule group.

3. 3. The method according to claim 1 or 2, wherein the group of compounds classified by lumping is a group of compounds contained in an atmospheric residue (AR), a vacuum gas oil (VGO), or a vacuum residue (VR) fraction.

4. The method according to claim 2, wherein the single-core molecular group comprises at least one selected from the group consisting of a non-heterocyclic molecular group, a sulfur atom-containing heterocyclic molecular group, and a heterocyclic molecular group containing a heteroatom other than a sulfur atom.

5. The method according to claim 2, wherein the double-core molecular group comprises at least one selected from the group consisting of a non-heterocyclic molecular group, a sulfur atom-containing heterocyclic molecular group, and a heterocyclic molecular group containing a heteroatom other than a sulfur atom.

6. 3. The method of claim 1 or 2, wherein the physical property information includes at least one selected from the group consisting of boiling point, melting point, critical temperature, critical pressure, critical volume, vapor pressure, liquid density, gas viscosity, liquid viscosity, Gibbs free energy of formation, polarizability, dielectric constant, heat of formation, heat capacity, dipole moment, enthalpy, and entropy.

7. 3. The method according to claim 1 or 2, wherein step (2) includes integrating the physical property information and quantity information for each compound group classified by the lumping to estimate the physical property information of the crude oil sample by a computer.

8. The method according to claim 1 or 2, wherein the molecular structure information of the compounds contained in the crude oil sample is predicted based on indicators including a core structure, a side chain, and a cross-link.

9. A method for operating a petroleum-related apparatus, comprising setting operating conditions based on physical property information of a crude oil sample estimated by the method of claim 1 or 2.

10. 10. The method of claim 9, wherein the petroleum unit is an atmospheric distillation unit, a vacuum distillation unit, or a secondary unit.

11. A computer program for causing the method according to claim 1 or 9 to be carried out.

12. A recording medium on which the computer program according to claim 11 is recorded.

13. A computer having stored thereon the computer program according to claim 11.

14. An apparatus for estimating physical property information of a crude oil sample, storing the computer program according to claim 11.

15. A system for estimating physical property information of a crude oil sample, storing the computer program according to claim 11.

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