CN116297794B - Organic matter determining method and terminal equipment based on ultra-high resolution mass spectrometer - Google Patents
Organic matter determining method and terminal equipment based on ultra-high resolution mass spectrometer Download PDFInfo
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Abstract
The embodiment of the application is suitable for the technical field of environmental chemistry, and provides an organic matter determining method and terminal equipment based on an ultra-high resolution mass spectrometer, wherein the method comprises the following steps: responding to a detection instruction initiated by a user, and acquiring molecular masses corresponding to various organic matters in a sample to be detected through an ultra-high resolution mass spectrometer; determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm; and selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matters. By the method provided by the embodiment, various organic matters contained in the complex sample can be accurately and efficiently detected.
Description
Technical Field
The embodiment of the application belongs to the technical field of environmental chemistry, and particularly relates to an organic matter determining method and terminal equipment based on an ultra-high resolution mass spectrometer.
Background
In the prior art, when researchers need to analyze the components of complex organic matters in the tail gas of the motor vehicle, the methods of combining standard samples and one-dimensional gas chromatography mass spectrometry are mostly adopted for detection, and the various organic matters contained in the tail gas can be determined by comparing the chromatograms of the standard samples of various organic matters with the chromatograms of the tail gas of the motor vehicle. However, this detection method requires a standard sample of various organic substances on the hands of a researcher, and therefore, only tens to hundreds of organic substances can be detected by this method. The tail gas of the motor vehicle often contains thousands of organic matters, so that the organic matters detected by the method are too few, and a large number of complex organic matters which are difficult to analyze are qualitatively and quantitatively detected by the detection method.
Ultra-high resolution mass spectrometry (Ultra-high Resolution Mass Spectrometry, UHRMS) is a high precision instrument that can accurately measure the molecular weight of a substance. The ultra-high resolution mass spectrometer can measure the accurate molecular mass corresponding to various organic matters contained in the motor vehicle tail gas, so that the various organic matters contained in the motor vehicle tail gas can be identified on the premise of no labeling of a sample. Although the ultra-high resolution mass spectrometer has strong mass resolution, it is often a great difficulty in the application of the mass spectrometer to find out the chemical formula of the complex organic matters and the further structural formulas of the organic matters corresponding to the molecular mass number in practical application.
Disclosure of Invention
In view of the above, the embodiment of the application provides an organic matter determining method and terminal equipment based on an ultra-high resolution mass spectrometer, which are used for improving the accuracy of qualitative and quantitative detection of complex organic matters.
A first aspect of an embodiment of the present application provides a method for determining an organic matter based on an ultra-high resolution mass spectrometer, including:
responding to a detection instruction initiated by a user, and acquiring molecular masses corresponding to various organic matters in a sample to be detected through an ultra-high resolution mass spectrometer;
Determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm;
and selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matters.
A second aspect of an embodiment of the present application provides an organic matter determining apparatus based on an ultra-high resolution mass spectrometer, including:
the detection module is used for responding to a detection instruction initiated by a user and acquiring molecular masses corresponding to various organic matters in the sample to be detected through the ultra-high resolution mass spectrometer;
the nested circulation module is used for determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm;
and the selection module is used for selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matters.
A third aspect of an embodiment of the present application provides a terminal device, including a memory, a processor, and a computer program stored in the memory and executable on the processor, the processor implementing the ultrahigh resolution mass spectrometer-based organic matter determination method according to the first aspect described above when executing the computer program.
A fourth aspect of embodiments of the present application provides a computer readable storage medium storing a computer program which when executed by a processor implements an ultra-high resolution mass spectrometer based organic matter determination method as described in the first aspect above.
A fifth aspect of an embodiment of the present application provides a computer program product, which when run on a computer causes the computer to perform the ultra-high resolution mass spectrometer based organic matter determination method of the first aspect above.
Compared with the prior art, the embodiment of the application has the following advantages:
according to the embodiment of the application, the terminal equipment can respond to the detection instruction initiated by the user, the ultra-high resolution mass spectrometer is started, and the molecular mass corresponding to various organic matters in the sample to be detected is obtained through the ultra-high resolution mass spectrometer; the terminal equipment can determine at least one primary screening chemical formula corresponding to each molecular mass output by the ultra-high resolution mass spectrometer based on a preset nested circulation algorithm; after the terminal device obtains the primary screening chemical formulas of the molecular masses, the terminal device can select the primary screening chemical formulas meeting the chemical conditions from at least one primary screening chemical formula according to preset chemical conditions as target chemical formulas of the organic matters corresponding to the molecular masses. By the method provided by the embodiment, the terminal equipment can accurately generate the target chemical formula corresponding to each molecular mass, so that the identification accuracy of various organic matters in the sample to be detected by the terminal equipment can be improved.
Drawings
In order to more clearly illustrate the technical solutions of the embodiments of the present application, the following will briefly introduce the drawings that are required to be used in the embodiments or the description of the prior art. It is evident that the drawings in the following description are only some embodiments of the present application and that other drawings may be obtained from these drawings without inventive effort for a person of ordinary skill in the art.
Fig. 1 is a schematic diagram of an organic matter determination method based on an ultra-high resolution mass spectrometer according to an embodiment of the present application;
FIG. 2 is a schematic diagram of the operation of an electrospray ion source according to an embodiment of the present application;
FIG. 3 is a schematic illustration of preferential ionization patterns for different groups provided in an embodiment of the present application;
fig. 4 is a flowchart of a specific implementation of an organic matter determining method S102 based on an ultra-high resolution mass spectrometer according to an embodiment of the present application;
fig. 5 is a flowchart of a specific implementation of an organic matter determining method S103 based on an ultra-high resolution mass spectrometer according to an embodiment of the present application;
fig. 6 is a flowchart of a specific implementation of an organic matter determining method S103 based on an ultra-high resolution mass spectrometer according to an embodiment of the present application;
Fig. 7 is a flowchart of a specific implementation of another method S103 for determining an organic matter based on an ultra-high resolution mass spectrometer according to an embodiment of the present application;
FIG. 8 is a schematic diagram of a two-dimensional quality deficit framework according to an embodiment of the present application;
FIG. 9 is a schematic diagram of another two-dimensional quality deficit framework provided by embodiments of the present application;
FIG. 10 is a schematic diagram of yet another two-dimensional quality deficit framework provided by embodiments of the present application;
FIG. 11 is a schematic diagram of an organic matter determination device based on an ultra-high resolution mass spectrometer according to an embodiment of the present application;
fig. 12 is a schematic diagram of a terminal device according to an embodiment of the present application.
Detailed Description
In the following description, for purposes of explanation and not limitation, specific details are set forth such as the particular system architecture, techniques, etc., in order to provide a thorough understanding of the embodiments of the present application. It will be apparent, however, to one skilled in the art that the present application may be practiced in other embodiments that depart from these specific details. In other instances, detailed descriptions of well-known systems, devices, circuits, and methods are omitted so as not to obscure the description of the present application with unnecessary detail.
The complex organic species in the tail gas of the motor vehicle are various and mainly comprise organic matters such as alkane, alkene, alkyne, cycloalkane, single benzene ring organic matters, polycyclic aromatic hydrocarbon, oxygen-containing organic matters and the like. Most of organic matters in the tail gas of the motor vehicle are important precursors for generating secondary organic aerosol, ozone and other atmospheric pollutants, so that the accurate and efficient detection of various organic matters in the tail gas of the motor vehicle is an important step in the process of treating the atmospheric pollutants. In the prior art, the detection is mostly carried out by adopting a method of combining a standard sample and a one-dimensional gas chromatography-mass spectrometry technology because the resolution of an analytical instrument is limited. However, the standard sample of the organic matter is not only expensive, but also some organic matter cannot be obtained because of the difficulty in purification. Therefore, the method of combining the standard sample and the one-dimensional gas chromatography-mass spectrometry technology can only detect tens to hundreds of organic matters, and can not accurately and effectively detect all the organic matters in the tail gas of the motor vehicle.
Ultra-high resolution mass spectrometry (Ultra-high Resolution Mass Spectrometry, UHRMS) technology greatly improves the ability of an instrument to identify and detect unknowns. Ultra-high resolution mass spectrometers can accurately measure the molecular weight of a substance to the 5 th position after a decimal point using fourier transform (for example, the molecular weight of oxygen is generally considered to be 32, but ultra-high resolution mass spectrometers can accurately measure the molecular weight to 31.98983). In the process of actually using the ultra-high resolution mass spectrometer, technicians find that the accuracy of the analysis result directly output by the ultra-high resolution mass spectrometer is not high. Based on the method, a technician designs an organic matter determination method based on the ultra-high resolution mass spectrometer according to the bottom working principle of the ultra-high resolution mass spectrometer, and the method can further screen and optimize the original data given by the ultra-high resolution mass spectrometer, so that the detection accuracy of the organic matter is improved. The ultra-high resolution mass spectrometer gets rid of the limitation that the unknown substances can be identified and quantified only by means of standard sample substances in the traditional analysis method, and greatly improves the detection capability of the instrument on complex organic substances.
From the technical aspect, the application of ultra-high resolution mass spectrometers to the field of environmental pollution control is a new direction of scientific research developed in recent years. The ultra-high resolution mass spectrometer has high manufacturing cost, complex module and relatively troublesome maintenance, so the ultra-high resolution mass spectrometer has certain frontier when being applied to the field of environmental pollution control. In terms of data analysis, the process of processing the output data of the high-resolution mass spectrometer has higher requirements on the chemical basis, the data analysis capability and the programming capability of scientific researchers, so that the ultra-high-resolution mass spectrometer has higher threshold for wide application. Therefore, the method for determining the organic matters provided by the embodiment of the application has higher requirements on the capability of research personnel in a plurality of fields, and has certain development difficulty.
It should be noted that, the method for determining the organic matters provided in the embodiment of the application not only can be used for determining the complex organic matters in the tail gas of the motor vehicle, but also can be used for determining the organic matters of other samples to be tested.
The technical scheme of the application is described below through specific examples.
Referring to fig. 1, a schematic diagram of an organic matter determining method based on an ultra-high resolution mass spectrometer according to a first embodiment of the present application is shown, where the organic matter determining method may be applied to a plurality of terminal devices such as a computer, a tablet computer, etc. that may be connected to the ultra-high resolution mass spectrometer. The method for determining the organic matter specifically comprises the following steps:
s101, responding to a detection instruction initiated by a user, and acquiring molecular masses corresponding to various organic matters in a sample to be detected through an ultra-high resolution mass spectrometer.
In this embodiment, when a user needs to detect an organic component contained in a sample to be detected, the sample to be detected may be placed in the ultra-high resolution mass spectrometer, and a detection instruction may be initiated to a terminal device connected to the ultra-high resolution mass spectrometer. The terminal equipment can be connected with the ultra-high resolution mass spectrometer in a data line, bluetooth or network mode and performs data transmission. The terminal equipment can respond to a detection instruction of a user, start the ultra-high resolution mass spectrometer and analyze and detect the sample to be detected through the ultra-high resolution mass spectrometer. After the ultra-high resolution mass spectrometer operates, molecules of various organic matters in the sample to be detected can be ionized, and molecular masses corresponding to the various molecules are generated.
In this embodiment, the ultra-high resolution mass spectrometer operated by the end device may be an electrospray mass spectrometer with an electrospray ionization system. Fig. 2 is a schematic diagram illustrating the operation of an electrospray ion source according to an embodiment of the present application. The electrospray ion source can extend out of the nozzle towards the direction of the electrospray chamber in the starting state, and the solution of the sample to be tested is sprayed into the electrospray chamber through the nozzle in a spray mode for ionization.
The electric spray chamber is provided with a strong electric field and auxiliary air flow, a sample to be detected can be broken into charged liquid drops under the action of the strong electric field, and the charged liquid drops can be rapidly evaporated under the action of the dry auxiliary air flow so as to increase the charge concentration on the surfaces of the liquid drops. When the charge concentration on the surface of the droplet reaches the rayleigh limit, the droplet may undergo coulomb bursting under the action of the charge and break up into smaller charged droplets. Similarly, charged droplets may also be rapidly vaporized by the drying assist gas flow, charge accumulated on the surface and coulomb blasting may occur to produce small charged particles. The sample to be tested may be continually vaporized and ruptured in the electrospray chamber until ruptured as charged ions. Various charged ions can reach an ion detection area under the action of the deflection force generated by an electric field, and an ultra-high resolution mass spectrometer can determine the molecular mass and structural information of each charged ion according to the charge distribution state in the charged ions in the ion detection area. As shown in fig. 2 (c), a schematic diagram of ionization of the sample to be tested in the positive charge mode is shown. In the positive charge mode, groups on neutral molecules can be ionized by an electric field to charge a responsive charge, thereby causing the neutral molecules to become charged ions. FIG. 3 is a schematic diagram showing preferential ionization patterns of different groups according to an embodiment of the present application. Referring to fig. 3, the carboxyl groups and hydroxyl groups on the neutral molecules are easily ionized to positive charges in the negative charge mode of the electrospray mass spectrometer, so that the neutral molecules are ionized into negatively charged ions. Aldehyde groups, carbonyl groups, and oxygen radical groups on neutral molecules tend to adsorb positive charges in the positive charge mode of an electrospray mass spectrometer, thereby allowing the neutral molecules to be ionized into positively charged ions.
In conventional mass spectrometers, the sample to be measured is typically bombarded with a high energy electron current, which ionizes the sample to be measured into molecular ions and fragment ions. Therefore, when a conventional mass spectrometer measures a sample to be measured, a researcher needs to identify the fragment mass and the molecular mass from a plurality of mass values output from the conventional mass spectrometer, respectively. In an ultrahigh resolution mass spectrometer with an electrospray ionization system, molecules of a sample to be detected are not broken due to attack by high-energy ions, but are ionized on the basis of maintaining a complete molecular structure to generate charged ions. Electrospray mass spectrometers ionize a sample to be measured in an electrospray chamber into charged ions that retain the complete molecular structure, which can be introduced into the mass analyzer of the mass spectrometer. In the mass analyzer, the electrospray mass spectrometer can acquire the respective masses of the various charged ions. Therefore, the ultra-high resolution mass spectrometer with the electrospray ionization system can obtain the molecular mass corresponding to various organic molecules in the sample to be detected by measuring the mass of various charged ions.
S102, determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm.
In this embodiment, after the terminal device obtains the molecular weights of various organic matters in the sample to be detected through the ultra-high resolution mass spectrometer, each molecular weight may be sequentially input into a preset nested circulation algorithm. Through a nested circulation algorithm, the terminal equipment can determine at least one screening chemical formula corresponding to each molecular mass.
S103, selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matter.
In this embodiment, after acquiring the primary screening chemical formulas corresponding to the various molecular masses based on the nested loop algorithm, the terminal device may determine whether the total number of the primary screening chemical formulas corresponding to any one molecular mass is greater than 1. If the total number of the primary screening chemical formulas corresponding to a certain molecular mass is equal to 1, the terminal device may determine that the primary screening chemical formula is the target chemical formula corresponding to the molecular mass, that is, the terminal device may determine that the primary screening chemical formula is the target chemical formula of the organic matter corresponding to the molecular mass. If the total number of the primary screening chemical formulas corresponding to a certain molecular mass is greater than 1, the terminal device may screen the plurality of primary screening chemical formulas corresponding to the molecular mass based on a preset chemical condition. The terminal device may select one primary screening chemical formula satisfying a preset chemical condition from a plurality of primary screening chemical formulas corresponding to the molecular mass as a chemical formula of the organic matter corresponding to the molecular mass.
In this embodiment, the preset chemical conditions in the terminal device may include element range conditions. According to the molecular unsaturation degree rule and the orbit electron arrangement rule, a technician can set specific element range conditions on the terminal equipment. After determining a plurality of primary screening chemical formulas corresponding to the molecular mass through a nested circulation algorithm, the terminal equipment can screen the plurality of primary screening chemical formulas according to element range conditions, so that a final target chemical formula is determined. The element range condition may include an element number condition. Specifically, the number of elements may be, 12 the number of elements of C should be not less than 1 and not more than 80, 1 the number of elements of H should be not less than 1 and not more than 200, 16 the number of elements of O should be not less than 0 and not more than 50, 14 the number of elements of N should be not less than 0 and not more than 5, 32 the number of elements of S should be not less than 0 and not more than 2.
Further, the element range conditions may also include element proportion conditions. After generating a plurality of primary screening chemical formulas corresponding to the component quality, the terminal equipment can calculate the element proportion between any two elements according to the number of elements corresponding to various elements in each primary screening chemical formula. The terminal device may select a primary screening chemical formula satisfying the element ratio from the plurality of primary screening chemical formulas as the target chemical formula by judging whether the calculated element ratio satisfies the element ratio condition. When the terminal equipment calculates the element proportion of any one-time screening chemical formula, the terminal equipment can calculate the hydrogen-carbon proportion of the one-time screening chemical formula. The terminal device may obtain the number of elements of the hydrogen element and the number of elements of the carbon element in the one-time screening chemical formula. The terminal device may divide the number of elements of the hydrogen element by the number of elements of the carbon element to obtain a hydrogen-carbon ratio corresponding to the one-time screening chemical formula. Further, the terminal device may also calculate the oxygen-carbon ratio, the nitrogen-carbon ratio, and the sulfur-carbon ratio of any one-time screening chemical formula by the same method, which will not be described herein. Specifically, the element ratio condition in the terminal device may be that the hydrogen-carbon ratio should not be less than 0.3 and not more than 3, the oxygen-carbon ratio should not be less than 0 and not more than 3, the nitrogen-carbon ratio should not be less than 0 and not more than 0.5, and the sulfur-carbon ratio should not be less than 0 and not more than 0.2.
It should be noted that the element range condition may be further used to screen N screening chemical formulas screened out by other preset chemical conditions besides the element range condition, where N may represent the number of times the current chemical formula is screened, and N is a positive integer not less than 1. For example, in the calculation process of the nested loop algorithm, since the formulas have been screened by the deviation threshold, the plurality of formulas generated by the nested loop algorithm may be referred to as a one-time screening formula. For another example, if the researcher sets that the terminal equipment obtains a plurality of primary screening chemical formulas, the researcher uses the element proportion condition to screen and then uses the element number condition to screen. At this time, a plurality of chemical formulas determined by the terminal device after the element proportion condition screening may be referred to as a secondary screening chemical formula, and a plurality of chemical formulas determined by the element number condition screening may be referred to as a tertiary screening chemical formula. It will be appreciated that the various embodiments of the present application are not limited in order of use to the various predetermined chemical conditions.
In this embodiment, since the chemical formula of the organic matter must satisfy the rule of molecular unsaturation and the rule of orbital electron arrangement, the multiple primary screening chemical formulas are screened by the element range condition, so that the primary screening chemical formulas which do not conform to the rule of molecular unsaturation and the rule of orbital electron arrangement can be effectively removed, and the correctness of the chemical formulas output by the terminal device is ensured.
In this embodiment, the terminal device may determine at least one primary screening chemical formula corresponding to the molecular mass through a nested circulation algorithm, and select, through a preset chemical formula, the primary screening chemical formula satisfying the chemical condition as the target chemical formula of the organic matter. Therefore, by the method provided by the embodiment, the accuracy of the terminal equipment in generating the organic chemical formula can be improved, so that the specific organic components contained in the sample to be detected can be determined efficiently and accurately.
In the practical research process, the terminal equipment can generate a unique one-time screening chemical formula corresponding to the molecular mass below 300 through a cyclic nesting algorithm, namely, a target chemical formula corresponding to the molecular mass below 300. For the molecular mass between 300 and 500, a plurality of primary screening chemical formulas can be generated under the condition that 10% of nested circulation algorithm exists, so that the terminal equipment can further screen the plurality of primary screening chemical formulas through preset chemical conditions to determine a unique target chemical formula corresponding to the molecular mass.
Fig. 4 shows a flowchart of a specific implementation of an organic matter determining method S102 based on an ultra-high resolution mass spectrometer according to a second embodiment of the present application. Referring to fig. 4, compared to the embodiment described in fig. 1, in the method for determining an organic matter based on an ultra-high resolution mass spectrometer provided in this embodiment, S102 includes: s1021 to S1024, which are described in detail as follows:
S1021, determining a number threshold corresponding to each element based on the molecular mass; the number threshold is used for determining the circulation times of the corresponding element circulation layers.
In this embodiment, after acquiring a plurality of molecular weights in a sample to be tested, the terminal device may input any one molecular weight into a preset nested circulation algorithm to determine a primary screening chemical formula corresponding to the molecular weight. When determining a primary screening chemical formula corresponding to a certain molecular mass through a nested loop algorithm, the terminal equipment can determine the number threshold corresponding to various elements in the primary screening chemical formula corresponding to the molecular mass. Wherein, the nested loop algorithm can comprise a plurality of element loop layers. In a certain cycle of any element cycle layer, the terminal device may add one to the number of elements of the element corresponding to the element cycle layer, and execute the k-1 th element cycle layer to generate a plurality of candidate chemical formulas. That is, in the nested loop algorithm, the terminal device performs a k-1 th element loop layer up to the innermost element loop layer every time the number of elements corresponding to the current element loop layer is increased by one, so as to ensure that the terminal device can generate all possible candidate chemical formulas regarding molecular mass.
Therefore, the number of layers of the element loop layer in the nested loop algorithm is determined by the number of types of the element types set in advance and the number threshold corresponding to each element. For example, if a certain nested circulation algorithm includes carbon element, hydrogen element, nitrogen element, sulfur element and phosphorus element, and the number threshold corresponding to each element is greater than 0, the number of the element circulation layers included in the nested circulation algorithm may be 5. The terminal equipment can determine the circulation times in each circulation layer in the nested circulation algorithm according to the number threshold value of various elements corresponding to a certain molecular mass.
In this embodiment, the types of elements corresponding to the respective element loop layers are not fixed. The terminal device may determine the elements corresponding to the respective element loop layers according to a first order of the various elements preset by the user. For example, if the user sets the first element to be a sulfur element, the terminal device may execute the first element loop layer when executing the nesting loop algorithm, that is, the terminal device may perform the nesting loop on the sulfur element. In this embodiment, since the molecular mass of the organic matter is the sum of the molecular masses of the elements of the respective elements constituting the organic matter, the terminal device may determine the number threshold value corresponding to the respective elements based on the molecular mass and the molecular mass of the element corresponding to the respective elements.
In this embodiment, the calculation formula of the number threshold may be as follows:
wherein i may be used to represent a specific chemical element, and the elements that i may represent include, but are not limited to, carbon element C, nitrogen element N, oxygen element O, hydrogen element H, sulfur element S;a number threshold value that can be used to represent element i; />Can be used to represent molecular mass; />Can be used to represent the molecular mass of an element corresponding to a certain element. Specifically, the->May be 12;may be 1; />May be 16; />May be 14; />May be 32.
In this embodiment, the number of chemical elements is an integer. Therefore, after the terminal equipment calculates the element number of each element through the calculation formula of the number threshold, the terminal equipment can judge whether the number threshold calculated by the calculation formula has a decimal part or not. If the terminal equipment judges that the decimal part exists in the number threshold calculated by the calculation formula, the terminal equipment can downwards round the number threshold with the decimal part so as to determine the number threshold finally corresponding to each element. If the terminal equipment judges that the number threshold calculated by the calculation formula does not have a decimal part, the terminal equipment can determine that the current integer is the number threshold corresponding to a certain chemical element.
For example, if a certain molecular mass obtained by the terminal device through the ultra-high resolution mass spectrometer is 62.06422, when the terminal device needs to determine a target chemical formula corresponding to the molecular mass, the terminal device may determine at least one primary screening chemical formula corresponding to the molecular mass through a preset nested loop algorithm. According to the calculation formula of the number threshold, after the terminal equipment calculates the number threshold of the carbon elements to be 5.1720 according to the calculation formula of the number threshold, the number threshold of the carbon elements can be rounded downwards, and the number threshold of the carbon elements is determined to be 5. Similarly, the terminal device may determine that the number threshold of hydrogen elements is 62, the number threshold of oxygen elements is 3, the number threshold of nitrogen elements is 4, and the number threshold of sulfur elements is 1. At this time, the terminal device may determine that the total number of loops in the nested loop algorithm may be 3720 (562/>3/>4/>1) And sequentially executing the element circulation layers to determine a primary screening chemical formula corresponding to the molecular mass.
S1022, increasing the number of elements corresponding to the kth element one by one in the kth element circulating layer until the number of elements is equal to the number threshold corresponding to the kth element, and executing the kth-1 element circulating layer after increasing the number of elements of the kth element each time so as to generate a plurality of candidate chemical formulas of the kth element circulating layer.
In this embodiment, after determining the number of cycles corresponding to each element cycle layer through the number threshold corresponding to each element, the terminal device may start to execute each element cycle layer in sequence. The terminal device may start execution from the first element looping layer, i.e. from the outermost looping layer, until the mth element looping layer is reached, i.e. the innermost looping layer. In the execution process of the kth element circulating layer, the terminal equipment can increase the number of elements corresponding to the kth element one by one from 0 until the number of elements of the kth element is equal to the number threshold value corresponding to the kth element, and in addition, after the number of elements of the kth element is increased once by the terminal equipment, the kth-1 circulating layer can be executed once to generate a plurality of candidate chemical formulas corresponding to the kth element circulating layer. The initial value of k is 0. The first element loop layer executed by the nested loop algorithm may be a first element loop layer, where in the first element loop layer, the terminal device may increase the number of elements of the first element one by one from 0 until a number threshold corresponding to the first element, so as to generate a plurality of candidate chemical formulas related to the first element.
In this embodiment, when the elements that may be included in the candidate chemical formula are carbon, nitrogen, oxygen, hydrogen, and sulfur, the first order of each element may be sulfur, nitrogen, oxygen, hydrogen, and carbon in any element-circulating layer. That is, in the nested loop algorithm, the terminal device may execute the element loop layer corresponding to the sulfur element first.
S1023, respectively calculating first standard deviations of the candidate chemical formulas in the k-th element circulating layers.
In this embodiment, the terminal device may calculate standard deviations corresponding to the candidate chemical formulas in the kth element circulating layers, respectively.
In this embodiment, in the kth element circulation layer, the terminal device may execute the kth-1 element circulation layer after adding one to the number of elements corresponding to the kth element, and in the process of executing the kth-1 element circulation layer, the terminal device may generate a new candidate chemical formula according to the number of elements corresponding to the current various elements after increasing the number of elements of one element. After the terminal equipment generates the candidate chemical formula, the first standard deviation corresponding to the currently generated candidate chemical formula can be calculated, and whether the first standard deviation corresponding to the currently generated candidate chemical formula is smaller than or equal to a preset deviation threshold value is judged. If the terminal device determines that the first standard deviation corresponding to the candidate chemical formula is greater than the preset deviation threshold, the terminal device may determine that the candidate chemical formula is not the primary screening chemical formula corresponding to the molecular mass, and the terminal device may delete the candidate chemical formula and add one or execute a next element loop layer to the next element number to generate the next candidate chemical formula.
In this embodiment, the first standard deviation of the candidate formula may be specifically calculated by the following formula:
in the above-mentioned formula(s),can represent the first standard deviation, or +.>It is possible to represent the mass of the molecule,cthe number of elements corresponding to the carbon element can be expressed,hthe number of elements corresponding to the hydrogen element may be expressed,othe number of elements corresponding to the oxygen element can be expressed,nthe number of elements corresponding to the nitrogen element may be expressed,sthe number of the elements corresponding to the sulfur element can be represented;the molecular mass of the element corresponding to the carbon element can be represented; />The molecular mass of the element corresponding to the hydrogen element can be represented; />The molecular mass of the element corresponding to the oxygen element can be represented; />Can be used forThe molecular mass of the element corresponding to the nitrogen element is represented; />The molecular mass of the element corresponding to the sulfur element can be expressed.
S1024, determining the candidate chemical formula of the k-th element circulating layer with the first standard deviation smaller than or equal to a preset deviation threshold as the primary screening chemical formula.
In this embodiment, in the kth element circulating layer, the terminal device may determine, as the one-time screening chemical formula corresponding to the molecular mass, candidate chemical formulas each having a first standard deviation less than or equal to a preset deviation threshold.
In this embodiment, in any one cycle of any element cycle layer, if the terminal device determines that the first standard deviation corresponding to a candidate chemical formula is less than or equal to a preset deviation threshold after generating the candidate chemical formula, the terminal device may determine that the candidate chemical formula is a one-time screening chemical formula. At this time, the terminal device may store the candidate chemical formula as a one-time screening chemical formula and add one to the next element number or execute a next element loop layer to generate a next candidate chemical formula. The preset deviation threshold value can be determined according to the corresponding accuracy of the ultra-high resolution mass spectrometer. In this embodiment, the specific range of the deviation threshold value may be 1×10 -6 -3*10 -6 。
S1025, adding one to the k, and returning to the operation of calculating the first standard deviation of each candidate chemical formula in the kth element-looping layer, respectively, until the k is equal to or greater than the M.
In this embodiment, in the kth element circulating layer, if the terminal device determines that the number of elements of the kth element is equal to or greater than the number threshold corresponding to the kth element, the terminal device may determine whether k is less than M. Wherein, M may be the number of kinds corresponding to the element kinds in the nested loop algorithm. M can also be determined by the terminal equipment together according to the preset M elements and the number threshold corresponding to each element. Therefore, M may be the number of element types having a number threshold value greater than 0 among the plurality of elements preset by the user. If the terminal equipment judges that k is smaller than M, the terminal equipment can add one to k and enter the next element circulation layer. The terminal device may return to performing operations of calculating the first standard deviation of each candidate chemical formula in the kth element-looping layer, respectively, in the next element-looping layer. If the terminal equipment judges that k is greater than or equal to M, the terminal equipment can output at least one primary screening chemical formula corresponding to the molecular mass, and select a target chemical formula corresponding to the organic matter from the primary screening chemical formulas through preset chemical conditions.
In this embodiment, after determining that k is smaller than M, the terminal device may enter the next element loop layer. That is, the terminal device may return to perform the steps S1021 to S1024 after adding one to k.
For example, if the molecular mass of a certain target chemical formula to be determined is 62.06422, the preset deviation threshold is 1×10 -6 . According to a calculation formula of the number threshold, the terminal equipment can determine that the number threshold of carbon elements corresponding to the molecular mass is 5, the number threshold of hydrogen elements is 62, the number threshold of oxygen elements is 3, the number threshold of nitrogen elements is 4, and the number threshold of sulfur elements is 1. Wherein the terminal device may execute the respective element circulating layers in this order of sulfur element, nitrogen element, oxygen element, hydrogen element, carbon element. The terminal device may first perform a first elemental recycle layer, i.e., a sulfur element recycle layer, to generate the candidate chemical formula. Referring to the table below, a process table of candidate chemical formulas is generated for the end device in the first element looping layer.
In the process of executing the first element loop layer, the terminal device may calculate a first standard deviation corresponding to a candidate chemical formula according to a preset calculation formula of the first standard deviation every time the candidate chemical formula is generated. For example, the terminal device is generating candidate chemical formula C 0 H 0 O 0 N 0 S 1 Then, C can be calculated by a calculation formula of the first deviation 0 H 0 O 0 N 0 S 1 Is 0.4687 greater than a deviation threshold of 1 x 10 -6 The terminal device may therefore delete the candidate chemical and continue to execute the first element looping layer. In the execution process of the first element circulating layer, if the terminal equipment judges that the number of the sulfur elements is greater than or equal to the number threshold value corresponding to the sulfur elements, the next element circulating layer, namely the second element circulating layer, can be entered.
After the terminal device completes the execution of the first element circulating layer, the terminal device may enter the second element circulating layer, i.e., the nitrogen element circulating layer. Referring to the table below, a process table of candidate chemical formulas is generated for the end device in the second element looping layer.
The following shows a logic framework for implementing a nested loop algorithm according to an embodiment of the present application.
In this embodiment, since the terminal device may select, as the one-time screening chemical formula, a candidate chemical formula having the first standard deviation less than or equal to the deviation threshold value from among the plurality of possible candidate chemical formulas by generating the plurality of candidate chemical formulas based on the number of possible elements of each element. Therefore, the method provided by the embodiment can ensure that the terminal equipment generates all possible candidate chemical formulas corresponding to the molecular mass and screens the screened chemical formulas once, so that the terminal equipment can accurately detect all the organic matters in the sample, and the detection precision of the terminal equipment is improved.
Fig. 5 shows a flowchart of a specific implementation of an organic matter determining method S103 based on an ultra-high resolution mass spectrometer according to a third embodiment of the present application. Referring to fig. 5, compared to the embodiment described in fig. 1, in the method for determining an organic matter based on an ultra-high resolution mass spectrometer provided in this embodiment, S103 includes: S1031-S1036 are specifically described as follows:
s1031, obtaining the number of the nitrogen elements in any one-time screening chemical formula.
In this embodiment, the preset chemical conditions for screening the chemical formulas in the terminal device include nitrogen conditions. After the terminal equipment judges that the total number of the primary screening chemical formulas generated by a certain molecular mass through the nested circulation algorithm is larger than 1, the terminal equipment can further screen a plurality of primary screening chemical formulas corresponding to the molecular mass through nitrogen conditions so as to determine a target chemical formula corresponding to the molecular mass. When the target chemical formula corresponding to the molecular mass is selected by using the nitrogen condition, the terminal equipment can firstly acquire the number of elements of the nitrogen element in any one of the primary screening chemical formulas corresponding to the molecular mass.
In this embodiment, the nitrogen condition may be further used to screen N screening chemical formulas screened out by other preset chemical conditions besides the nitrogen condition, where N is a positive integer not less than 1.
S1032, if the number of the nitrogen elements can be divided by a preset constant, judging whether the molecular mass can be divided by the preset constant.
In this embodiment, after the terminal device obtains the number of elements of the nitrogen element corresponding to any one of the one-time screening chemical formulas, it may be determined whether the number of elements of the nitrogen element is divisible by a preset constant. If the terminal device determines that the number of nitrogen elements can be divided by the preset constant, the terminal device can further determine whether the molecular mass corresponding to the one-time screening chemical formula can be divided by the preset constant.
In this embodiment, if the terminal device determines that the number of elements of the nitrogen element of the primary screening chemical formula is divisible by a preset constant, and the molecular mass corresponding to the primary screening chemical formula is not divisible by the preset constant, the terminal device may determine that the primary screening chemical formula does not conform to the nitrogen condition, i.e., the terminal device may determine that the primary screening chemical formula is not the target chemical formula of the molecular mass, and the terminal device may delete the primary screening chemical formula.
In this embodiment, the terminal device may determine whether the number of elements or the molecular mass of the nitrogen element is divisible by the preset constant by determining whether there is a remainder after the number of elements or the molecular mass of the nitrogen element is equal to the preset constant.
Specifically, the preset constant in the terminal device may be 2, that is, the terminal device may divide the number of elements of the nitrogen element by 2 and obtain the remainder after division. The terminal device may determine whether the obtained remainder is 0, and if the terminal device determines that the obtained remainder is 0, the terminal device may determine that the number of elements of the nitrogen element of the one-time screening chemical formula may be divided by a preset constant. At this time, the terminal device may divide the molecular mass corresponding to the one-time screening chemical formula by 2 to obtain a remainder after division, and determine whether the remainder is 0.
S1033, if the molecular mass can be divided by the preset constant, identifying any one of the primary screening chemical formulas as a secondary screening chemical formula.
In this embodiment, if the terminal device determines that the number of elements of the nitrogen element of a certain primary screening chemical formula can be divided by a preset constant, and the molecular mass corresponding to the primary screening chemical formula can also be divided by a preset constant, the terminal device may determine that the primary screening chemical formula satisfies the nitrogen condition, and at this time, the terminal device may identify the primary screening chemical formula as a secondary screening chemical formula.
Specifically, if the remainder obtained by dividing the number of elements of the nitrogen element by 2 in a certain primary screening chemical formula is 0 and the remainder obtained by dividing the molecular mass corresponding to the primary screening chemical formula by 2 is also 0, the terminal device may determine that the primary screening chemical formula satisfies the nitrogen condition and identify the primary screening chemical formula as a secondary screening chemical formula.
S1034, if the number of the nitrogen elements is not divided by the preset constant, judging whether the molecular mass is divided by the preset constant.
In this embodiment, if the terminal device determines that the number of elements of the nitrogen element in a certain primary screening chemical formula is not divisible by the preset constant, the terminal device may further determine whether the molecular mass corresponding to the primary screening chemical formula is divisible by the preset constant.
Specifically, if the remainder obtained by dividing the number of elements of the nitrogen element by 2 in a certain primary screening chemical formula is 1, the terminal device may obtain the molecular mass corresponding to the primary screening chemical formula, and further determine whether the remainder obtained by dividing the molecular mass by 2 is also 1.
In this embodiment, if the terminal device determines that the number of elements of the nitrogen element in a certain primary screening chemical formula is not divisible by a preset constant, but the molecular mass corresponding to the primary screening chemical formula is divisible by the preset constant, the terminal device may determine that the primary screening chemical formula is not the target chemical formula of the molecular mass, and delete the primary screening chemical formula.
S1035, if the molecular mass is not divided by the preset constant, identifying any one of the primary screening chemical formulas as the secondary screening chemical formula.
In this embodiment, if the terminal device determines that the number of elements of the nitrogen element in a certain primary screening chemical formula is not divisible by a preset constant, and the molecular mass corresponding to the primary screening chemical formula is not divisible by the preset constant, the terminal device may determine that the primary screening chemical formula satisfies the nitrogen condition, and at this time, the terminal device may identify the primary screening chemical formula as a secondary screening chemical formula.
Specifically, if the remainder obtained by dividing the number of elements of the nitrogen element by 2 in a certain primary screening chemical formula is 1 and the remainder obtained by dividing the molecular mass corresponding to the primary screening chemical formula by 2 is also 1, the terminal device may determine that the primary screening chemical formula satisfies the nitrogen condition and identify the primary screening chemical formula as a secondary screening chemical formula.
S1036, if the total number of chemical formulas of the secondary screening chemical formulas is larger than 1, determining that the chemical formulas which simultaneously meet a plurality of preset chemical conditions in the secondary screening chemical formulas are the target chemical formulas.
In this embodiment, after determining the secondary screening chemical formula from the plurality of primary screening chemical formulas through the nitrogen condition, the terminal device may determine whether the total number of chemical formulas of the secondary screening chemical formulas corresponding to the molecular mass is greater than 1. If the terminal equipment judges that the total number of the chemical formulas of the secondary screening chemical formulas is larger than 1, the terminal equipment can further screen the secondary screening chemical formulas through other preset chemical conditions except the nitrogen condition. The terminal device may determine a chemical formula satisfying a plurality of preset chemical conditions simultaneously among the plurality of secondary screening chemical formulas as a target chemical formula of the organic matter corresponding to the molecular mass.
In this embodiment, if the terminal device determines that the total number of chemical formulas of the secondary screening chemical formulas corresponding to a certain molecular mass is equal to 1, the terminal device may determine that the secondary screening chemical formula is the target chemical formula of the organic matter corresponding to the molecular mass.
In this embodiment, if the terminal device determines that the total number of chemical formulas of the secondary screening chemical formulas corresponding to a certain molecular mass is smaller than 1, the terminal device may generate the first alarm information. Through the first alarm information, the terminal equipment can inform the user that the terminal equipment cannot determine the target chemical formula of the organic matter corresponding to the molecular mass.
In this embodiment, since the nitrogen element is an element with fewer chemical bonds in nature and larger natural abundance, that is, three chemical bonds exist in the nitrogen element in the structural formula, and the chemical bonds of the carbon element, the hydrogen element, the oxygen element and the sulfur element are all even, the nitrogen condition can be expressed as that if a certain organic matter does not contain nitrogen element or contains even number of nitrogen elements, the relative molecular mass of the organic matter is even; if an organic matter contains an odd number of nitrogen elements, the relative molecular mass of the organic matter is odd. Therefore, unreasonable chemical formulas in the primary screening chemical formulas can be effectively eliminated through nitrogen conditions, so that the target chemical formulas of the organic matters corresponding to the molecular mass are determined, and the rationality of the target chemical formulas is ensured.
Fig. 6 shows a flowchart of a specific implementation of an organic matter determining method S103 based on an ultra-high resolution mass spectrometer according to a fourth embodiment of the present application. Referring to fig. 6, compared to the embodiment described in fig. 1, in the method for determining an organic matter based on an ultra-high resolution mass spectrometer provided in this embodiment, S103 includes: S601-S604, specifically described below:
s601, determining a plurality of isotope chemical formulas corresponding to any one-time screening chemical formula, and calculating the accurate molecular mass range corresponding to each isotope chemical formula.
In this embodiment, the preset chemical conditions for screening the chemical formulas in the terminal device may further include isotope conditions. After the terminal equipment determines that the total number of the chemical formulas of the primary screening chemical formulas corresponding to any molecular mass is greater than 1, the plurality of primary screening chemical formulas can be further screened through isotope conditions. The terminal device may determine a plurality of isotopic formulas corresponding to any one of the screening formulas at a time. The terminal equipment can calculate the accurate molecular mass range corresponding to each isotope chemical formula according to the isotope molecular mass corresponding to each isotope in each isotope chemical formula and the deviation threshold value corresponding to the ultra-high resolution mass spectrometer. The terminal device can calculate the accurate molecular mass corresponding to the isotope chemical formula through the molecular mass of the isotope corresponding to various isotopes. And adding and subtracting the accurate molecular mass according to the deviation threshold value, and obtaining the accurate molecular mass range corresponding to the isotope chemical formula by the terminal equipment.
In this embodiment, the isotope conditions can also be used to further screen N screening chemical formulas screened out by other preset chemical conditions besides the isotope conditions, where N is a positive integer not less than 1.
For example, if the N screening chemical formulas corresponding to a certain molecular mass are C 3 H 8 O. Wherein the isotope of carbon element may include 12 C and C 13 Isotopes of the elements C, oxygen may include 16 O and 18 o due to hydrogen element 1 The ratio of H in nature is 99.985%, so that other isotopes of hydrogen element may not be considered. Therefore, the isotope chemical formula corresponding to the N screening chemical formulas can be 12 C 3 1 H 8 16 O、 12 C 3 1 H 8 18 O、 13 C 12 C 2 1 H 8 16 O、 13 C 12 C 2 1 H 8 18 O、 13 C 2 12 C 1 H 8 16 O、 13 C 2 12 C 1 H 8 18 O、 13 C 3 1 H 8 16 O and 13 C 3 1 H 8 18 o. Wherein,, 13 the isotopic molecular mass of C may be 13.003355, 12 the isotopic molecular mass of C may be 12.000000, 1 the isotopic molecular mass of H may be 1.007947, 16 the molecular mass of the isotope of O may be 15.994914, 18 the isotope molecular mass of O can be 17.999161, and the deviation threshold of the ultra-high resolution mass spectrometer can be 3 x 10 -6 。
Thus C 3 H 8 The exact molecular mass of each isotopic chemical formula of O can be as shown in the following table:
s602, if the isotope peak corresponding to the isotope chemical formula exists in the accurate molecular mass range, judging whether the element duty ratio corresponding to the isotope chemical formula meets a preset duty ratio condition or not based on the isotope signal intensity corresponding to the isotope peak.
In this embodiment, after calculating the precise molecular mass range of any one of the isotope chemical formulas corresponding to the screening chemical formulas at a time, the terminal device may obtain a mass spectrogram of the sample to be measured output by the ultra-high resolution mass spectrometer. The terminal equipment can perform image processing on the mass spectrogram and detect whether a signal peak exists in the mass spectrogram of the sample to be detected in an accurate molecular mass range. If the terminal equipment judges that the mass spectrogram has a signal peak in the accurate molecular mass range, the terminal equipment can identify the signal peak as an isotope peak corresponding to the isotope chemical formula. Because each signal peak in the mass spectrogram output by the ultra-high resolution mass spectrometer has the corresponding signal intensity, the terminal equipment can determine the isotope signal intensity corresponding to the isotope peak based on the mass spectrogram after determining the isotope peak corresponding to the isotope chemical formula. The terminal device may calculate an element duty ratio corresponding to the isotope chemical formula according to the isotope signal intensity corresponding to the isotope peak and the original signal intensity of the signal peak corresponding to the molecular mass, and determine whether the element duty ratio satisfies a preset duty ratio condition. The terminal equipment can determine the element duty ratio corresponding to the isotope chemical formula by calculating the ratio between the isotope signal intensity and the original signal intensity.
In this embodiment, if the terminal device determines that the isotope ratio corresponding to a certain isotope chemical formula does not satisfy the preset ratio condition, the terminal device may delete the isotope chemical formula. Further, if the terminal device determines that all isotope chemical formulas corresponding to a certain primary screening chemical formula do not meet the preset duty ratio condition, the terminal device may determine that the primary screening chemical formula does not meet the isotope condition, that is, the terminal device may determine that the primary screening chemical formula is not a chemical formula of an organic matter corresponding to the molecular mass, and the terminal device may delete the primary screening chemical formula.
For example, a molecular mass of 60.05849 corresponds to a primary screening chemical of C 3 H 8 O, one of the isotope chemical formulas corresponding to the one-time screening chemical formulas can be 13 C 2 12 C 1 H 8 18 O (corresponding molecular mass at this time is 61.06185). The terminal equipment can calculate and obtain the isotope chemical formula according to the isotope molecular mass of the carbon element 13 C 2 12 C 1 H 8 18 The exact molecular mass corresponding to O is 61.06185. When the deviation threshold is 3 x 10 -6 At this time, the terminal device may determine that the exact molecular mass range corresponding to the isotopic chemical formula is 61.06179-61.06191. At this time, the terminal device may determine whether a signal peak exists in the range 61.06179-61.06191 of the mass spectrum of the sample to be measured. If the terminal equipment identifies a signal peak in the mass range 61.06179-61.06191 of the mass spectrogram, the terminal equipment can judge that the signal peak is an isotope peak corresponding to the isotope chemical formula, and acquire the isotope signal intensity corresponding to the isotope peak through the mass spectrogram. At this time, the liquid crystal display device, The terminal device may obtain the original signal intensity of the signal peak corresponding to the molecular mass, and calculate the ratio between the isotope signal intensity and the original signal intensity. If the terminal equipment judges that the ratio of the signal intensities of the two peaks accords with the ratio of the carbon isotopes in the nature 12 The preset duty cycle condition for C may be 98.9%, 13 the preset duty ratio condition of C may be 1.1%), the terminal device may determine that the isotope peak is indeed a signal peak corresponding to the isotope chemical formula. The terminal device may determine that the isotope chemical formula satisfies a preset isotope condition.
In the present embodiment, in particular, 32 the preset duty cycle condition of S may be 94.9%, 34 the preset duty cycle condition of S may be 4.29%, 16 the preset duty cycle condition of O may be 99.76%, 18 the preset duty cycle condition of O may be 0.205%.
And S603, if the element ratio of the isotope meets the preset ratio condition, identifying the isotope chemical formula as a secondary screening chemical formula.
In this embodiment, if the terminal device determines that the element ratios of a certain isotope chemical formula meet the preset ratio conditions, the terminal device may identify the isotope chemical formula as a secondary screening chemical formula.
S604, if the total number of the chemical formulas of the secondary screening chemical formulas is 1, determining that the secondary screening chemical formulas are the target chemical formulas.
In this embodiment, after screening the plurality of primary screening chemical formulas based on the isotope condition, the terminal device may determine whether the total number of chemical formulas of the generated secondary screening chemical formulas is 1. If the terminal device determines that the total number of chemical formulas of the secondary screening chemical formulas corresponding to a certain molecular mass is equal to 1, the terminal device can determine that the secondary screening chemical formula is a target chemical formula of an organic matter corresponding to the molecular mass.
In this embodiment, the case where the total number of the chemical formulas of the secondary screening chemical formulas is greater than or equal to 1 is described in the third embodiment of the present application, and the details are referred to the third embodiment and are not described herein.
In this embodiment, the terminal device may further screen the plurality of primary screening chemical formulas through isotope conditions, which is helpful for improving accuracy of the target chemical formulas generated by the terminal device.
Fig. 7 shows a flowchart of a specific implementation of an organic matter determining method S103 based on an ultra-high resolution mass spectrometer according to a fifth embodiment of the present application. Referring to fig. 7, compared to the embodiment shown in fig. 1, the method for determining an organic matter based on an ultra-high resolution mass spectrometer provided in this embodiment includes: S701-S702 are specifically described as follows:
And S701, determining a methylene mass loss value and a carboxyl mass loss value corresponding to the target chemical formula based on the molecular mass.
In this embodiment, after determining the target chemical formula corresponding to the molecular mass, the terminal device may determine the methylene mass defect value and the carboxyl mass defect value corresponding to the target chemical formula based on the molecular mass.
In this embodiment, the calculation formula of the methylene mass loss value may be as follows:
wherein,,can be used to represent the methylene mass deficit value, < >>Can be used to represent the mass of a molecule,Roundupthe function may represent a round-up function for rounding up the remainder when it occurs.
In this embodiment, the calculation formula of the carboxyl mass loss value may be as follows:
wherein,,may be used to represent the carboxyl mass deficiency value.
S702, determining a structural formula corresponding to the organic matter based on the methylene mass loss value and the carboxyl mass loss value.
In this embodiment, after the terminal device calculates the methylene mass loss value and the carboxyl mass loss value, the structural formula corresponding to the organic matter may be determined according to a preset two-dimensional mass loss frame.
Fig. 8, fig. 9 and fig. 10 are schematic diagrams of a two-dimensional quality loss framework according to an embodiment of the present application. Referring to fig. 8, 9 and 10, after the terminal device calculates the methylene mass loss value and the carboxyl mass loss value, the terminal device may determine the methylene sequence number corresponding to the organic matter according to the methylene mass loss value, and determine the carboxyl sequence number corresponding to the organic matter according to the carboxyl mass loss value. The terminal equipment can inquire the structural formula corresponding to the organic matter in the two-dimensional quality loss frame according to the methylene sequence number and the carboxyl sequence number. Wherein FIG. 8 shows the structural formulae corresponding to all the polycyclic aromatic hydrocarbons or polycyclic aromatic hydrocarbon-derived compounds contained in the two-dimensional mass loss framework, A in the figure x Can be used to represent specific carboxyl numbers, B y May be used to represent a specific methylene sequence number, where x and y may each be any positive integer between 0 and 6. According to the carboxyl sequence number and the methylene sequence number corresponding to the molecular mass, the terminal equipment can determine the structural formula corresponding to the molecular mass in the two-dimensional mass loss frame and output the structural formula. So that researchers can intuitively and accurately determine specific organic matters contained in the sample to be detected. Fig. 9 illustrates the generation principle of a two-dimensional mass deficit framework. Taking benzene ring as an example, since 0 carboxyl groups and 0 methylene groups exist on the benzene ring, the corresponding carboxyl group number of the benzene ring can be A 0 The methylene number may be B 0 . Further, the carboxyl group mass loss value corresponding to the benzene ring was 0.935004922, and the methylene group mass loss value was 0.040197922. Therefore, when the terminal equipment calculates that the carboxyl mass loss value corresponding to a certain molecular mass is 0.935004922 and the methylene mass loss value is 0.040197922, the terminalThe device can determine the organic matter corresponding to the molecular mass as benzene ring and output the structural formula corresponding to the benzene ring.
In this embodiment, the terminal device may determine the methylene sequence number corresponding to the organic matter by determining whether the methylene mass loss value is equal to the mass loss value corresponding to each methylene sequence number. The terminal device can also determine the corresponding carboxyl number of the organic matter in the same manner.
Wherein, the mass loss values corresponding to each carboxyl serial number can be specifically shown in the following table:
the mass loss values of each methylene sequence number and the corresponding methylene sequence number can be specifically shown in the following table:
in this embodiment, the electronic device may calculate a methylene mass defect value and a carboxyl mass defect value corresponding to the organic matter according to the molecular mass, and combine with a preset two-dimensional mass defect frame terminal device to further obtain a plurality of polycyclic aromatic hydrocarbons or polycyclic aromatic hydrocarbon derivative compounds contained in the sample to be detected, and output a corresponding structural formula thereof. Therefore, the method provided by the embodiment enables the terminal equipment to rapidly and accurately determine the specific organic matters contained in the sample to be detected, and is beneficial to further research of researchers.
For a common PM2.5 sample to be tested, the prior art can analyze the components of more than about 30 alkanes, 15-20 polycyclic aromatic hydrocarbons and more than 10 organic acids. However, about 4000 peaks in a single sample to be detected can be detected by using the ultra-high resolution mass spectrometer, which indicates that at least thousands of organic matters exist in the sample to be detected, and the chemical formulas of the matters and the structural formulas of partial matters can be accurately given by combining the nested circulation algorithm and various preset chemical conditions provided by the embodiment of the application. Therefore, the method for determining the organic matters provided by the embodiment of the application can greatly improve the measuring range of the organic matters from hundreds of species to thousands of species, and greatly improve the identification range of pollutants in the current scientific research or industry. The organic matter determination method provided by the embodiment of the application can provide important scientific basis for the research of the subsequent pollution mechanism and the related policy formulation.
It should be noted that, the sequence number of each step in the above embodiment does not mean the sequence of execution sequence, and the execution sequence of each process should be determined by its function and internal logic, and should not limit the implementation process of the embodiment of the present application in any way.
Referring to fig. 11, a schematic diagram of an organic matter determining device based on an ultra-high resolution mass spectrometer according to an embodiment of the present application may specifically include a detection module 1101, a nested circulation module 1102, and a selection module 1103, where:
the detection module is used for responding to a detection instruction initiated by a user and acquiring molecular masses corresponding to various organic matters in the sample to be detected through the ultra-high resolution mass spectrometer;
the nested circulation module is used for determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm;
and the selection module is used for selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matters.
The nested circulation module is further used for determining a number threshold corresponding to each element based on the molecular mass; the number threshold is used for determining the circulation times of the corresponding element circulation layers; in a kth element circulating layer, increasing the number of elements corresponding to the kth element one by one until the number of elements is equal to a number threshold corresponding to the kth element, and executing a kth-1 element circulating layer after increasing the number of elements of the kth element each time to generate a plurality of candidate chemical formulas of the kth element circulating layer; calculating first standard deviations of candidate chemical formulas in the element circulating layers respectively; determining a candidate chemical formula of a kth circulating layer, of which the first standard deviation is less than or equal to a preset deviation threshold, as the primary screening chemical formula; adding one to k, and returning to the operation of calculating the first standard deviation of each candidate chemical formula in the kth element-looping layer, respectively, until k is equal to or greater than M.
The nested loop module may also be used to calculate the first standard deviation. Wherein the first standard deviation is calculated as:
wherein the saidFor the first standard deviation, said +.>For the molecular mass, thecThe number of the elements corresponding to the carbon element is thathThe number of the elements corresponding to the hydrogen element is thatoThe number of the elements corresponding to the oxygen element is thatnThe number of the elements corresponding to the nitrogen element is thatsThe number of the elements corresponding to the sulfur element; said->The molecular mass of the element corresponding to the carbon element; said->The molecular mass of the element corresponding to the hydrogen element; said->The molecular mass of the element corresponding to the oxygen element; said->The molecular mass of the element corresponding to the nitrogen element; said->The molecular mass of the element corresponding to the sulfur element.
Wherein the preset chemical conditions may further include nitrogen conditions. The selection module can also be used for obtaining the number of the nitrogen elements in any one-time screening chemical formula; if the number of the elements of the nitrogen element can be divided by a preset constant, judging whether the molecular mass can be divided by the preset constant; if the molecular mass is divisible by the preset constant, identifying any one of the primary screening chemical formulas as a secondary screening chemical formula; if the number of the nitrogen elements is not divided by the preset constant, judging whether the molecular mass is divided by the preset constant; if the molecular mass is not divisible by the preset constant, identifying any one of the primary screening chemical formulas as the secondary screening chemical formula; and if the total number of the chemical formulas of the secondary screening chemical formulas is larger than 1, determining that the chemical formulas which simultaneously meet a plurality of preset chemical conditions in the secondary screening chemical formulas are the target chemical formulas.
Wherein the preset chemical conditions may further include isotopic conditions. The selection module can also be used for determining a plurality of isotope chemical formulas corresponding to any one-time screening chemical formula and calculating the accurate molecular mass range corresponding to each isotope chemical formula; if the isotope peaks corresponding to the isotope chemical formulas exist in the precise molecular mass range, judging whether the element duty ratio corresponding to the isotope chemical formulas meets a preset duty ratio condition or not based on the isotope signal intensity corresponding to the isotope peaks; if the element duty ratio meets a preset duty ratio condition, identifying the isotope chemical formula as a secondary screening chemical formula; and if the total number of the chemical formulas of the secondary screening chemical formulas is 1, determining that the secondary screening chemical formulas are the target chemical formulas.
The organic matter determining device based on the ultra-high resolution mass spectrometer can also comprise a structural formula determining module. The structural formula determining module can be used for determining a methylene mass defect value and a carboxyl mass defect value corresponding to the target chemical formula based on the molecular mass; and determining a structural formula corresponding to the organic matter based on the methylene mass loss value and the carboxyl mass loss value.
The structural formula determining module can be also used for calculating a methylene mass loss value and a carboxyl mass loss value.
The methylene mass loss value may be calculated as:
wherein the saidFor the methylene mass loss value, said +.>For the molecular mass, theRoundupThe function is a rounding-up function for rounding up the remainder when the remainder occurs;
the calculation formula of the carboxyl mass loss value can be:
wherein the saidAnd (3) the carboxyl mass loss value.
For the device embodiments, since they are substantially similar to the method embodiments, the description is relatively simple, and reference should be made to the description of the method embodiments.
Referring to fig. 12, a schematic diagram of a terminal device provided by an embodiment of the present application is shown. As shown in fig. 12, a terminal device 1200 in an embodiment of the present application includes: a processor 1210, a memory 1220 and a computer program 1221 stored in said memory 1220 and executable on said processor 1210. The processor 1210, when executing the computer program 1221, performs the steps of the embodiments of the above-described ultra-high resolution mass spectrometer-based organic matter determination method, for example steps S101 to S103 shown in fig. 1. Alternatively, the processor 1210 may implement the functions of the modules/units in the above-described device embodiments when executing the computer program 1221, for example, the functions of the modules 1101 to 1103 shown in fig. 11.
By way of example, the computer program 1221 may be partitioned into one or more modules/units that are stored in the memory 1220 and executed by the processor 1210 to accomplish the present application. The one or more modules/units may be a series of computer program instruction segments capable of performing the specified functions, which may be used to describe the execution of the computer program 1221 in the terminal device 1200. For example, the computer program 1221 may be divided into a detection module, a nested loop module, and a selection module, each of which functions as follows:
the detection module is used for responding to a detection instruction initiated by a user and acquiring molecular masses corresponding to various organic matters in the sample to be detected through the ultra-high resolution mass spectrometer;
the nested circulation module is used for determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm;
and the selection module is used for selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matters.
The terminal device 1200 may be a desktop computer, a cloud server, or the like. The terminal device 1200 may include, but is not limited to, a processor 1210, a memory 1220. It will be appreciated by those skilled in the art that fig. 12 is merely an example of a terminal device 1200 and is not meant to be limiting of the terminal device 1200, and may include more or fewer components than shown, or may combine certain components, or different components, e.g., the terminal device 1200 may also include input and output devices, network access devices, buses, etc.
The processor 1210 may be a central processing unit (Central Processing Unit, CPU), but may also be other general purpose processors, digital signal processors (Digital Signal Processor, DSP), application specific integrated circuits (Application Specific Integrated Circuit, ASIC), off-the-shelf programmable gate arrays (Field-Programmable Gate Array, FPGA) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, or the like. A general purpose processor may be a microprocessor or the processor may be any conventional processor or the like.
The memory 1220 may be an internal storage unit of the terminal device 1200, for example, a hard disk or a memory of the terminal device 1200. The memory 1220 may also be an external storage device of the terminal device 1200, such as a plug-in hard disk, a Smart Media Card (SMC), a Secure Digital (SD) Card, a Flash memory Card (Flash Card) or the like, which are provided on the terminal device 1200. Further, the memory 1220 may also include both an internal storage unit and an external storage device of the terminal device 1200. The memory 1220 is used for storing the computer program 1221 and other programs and data required for the terminal device 1200. The memory 1220 may also be used to temporarily store data that has been output or is to be output.
The embodiment of the application also discloses a terminal device which comprises a memory, a processor and a computer program stored in the memory and capable of running on the processor, wherein the processor realizes the organic matter determining method based on the ultra-high resolution mass spectrometer in the previous embodiments when executing the computer program.
The embodiment of the application also discloses a computer readable storage medium, which stores a computer program, and the computer program realizes the organic matter determination method based on the ultra-high resolution mass spectrometer according to the previous embodiments when being executed by a processor.
The embodiment of the application also discloses a computer program product, which when running on a computer, causes the computer to execute the organic matter determination method based on the ultra-high resolution mass spectrometer.
The above embodiments are only for illustrating the technical solution of the present application, and are not limited thereto. Although the application has been described in detail with reference to the foregoing embodiments, it will be understood by those of ordinary skill in the art that: the technical scheme described in the foregoing embodiments can be modified or some technical features thereof can be replaced by equivalents; such modifications and substitutions do not depart from the spirit and scope of the technical solutions of the embodiments of the present application, and are intended to be included in the scope of the present application.
Claims (6)
1. An organic matter determination method based on an ultra-high resolution mass spectrometer, comprising:
responding to a detection instruction initiated by a user, and acquiring molecular masses corresponding to various organic matters in a sample to be detected through an ultra-high resolution mass spectrometer;
determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm;
selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matter;
the selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula, as a target chemical formula corresponding to the organic matter, includes:
determining a methylene mass defect value and a carboxyl mass defect value corresponding to the target chemical formula based on the molecular mass;
determining a methylene sequence number corresponding to the organic matter according to the methylene mass loss value, and determining a carboxyl sequence number corresponding to the organic matter according to the carboxyl mass loss value;
inquiring a structural formula corresponding to the organic matter from a two-dimensional mass loss frame according to the methylene sequence number and the carboxyl sequence number; the two-dimensional mass loss frame comprises structural formulas corresponding to various compounds;
The calculation formula of the methylene mass loss value is as follows:
wherein the saidFor the methylene mass loss value, said +.>For the molecular mass, theRoundupThe function is a rounding-up function for rounding up the remainder when the remainder occurs;
the calculation formula of the carboxyl mass loss value is as follows:
wherein the saidA mass loss value for the carboxyl group;
the chemical formula contains M elements, the method for determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm comprises the following steps:
determining a number threshold corresponding to each element based on the molecular mass; the number threshold is used for determining the circulation times of the corresponding element circulation layers;
in a kth element circulating layer, increasing the number of elements corresponding to the kth element one by one until the number of elements is equal to a number threshold corresponding to the kth element, and executing a kth-1 element circulating layer after increasing the number of elements of the kth element each time to generate a plurality of candidate chemical formulas of the kth element circulating layer;
calculating first standard deviations of candidate chemical formulas in the element circulating layers respectively;
determining a candidate chemical formula of a kth circulating layer, of which the first standard deviation is less than or equal to a preset deviation threshold, as the primary screening chemical formula; the deviation threshold is the accuracy corresponding to the ultra-high resolution mass spectrometer;
Adding one to the k, and returning to perform operations of calculating first standard deviations of the respective candidate chemical formulas in the kth element-circulating layer, respectively, until the k is equal to or greater than the M;
the calculation formula of the first standard deviation is as follows:
wherein the saidFor the first standard deviation, said +.>For the molecular mass, thecThe number of the elements corresponding to the carbon element is thathThe number of the elements corresponding to the hydrogen element is thatoThe number of the elements corresponding to the oxygen element is thatnThe number of the elements corresponding to the nitrogen element is thatsThe number of the elements corresponding to the sulfur element; said->The molecular mass of the element corresponding to the carbon element; said->The molecular mass of the element corresponding to the hydrogen element; said->The molecular mass of the element corresponding to the oxygen element; said->The molecular mass of the element corresponding to the nitrogen element; said->The molecular mass of the element corresponding to the sulfur element.
2. The method according to claim 1, wherein the chemical conditions include nitrogen conditions, and the selecting, from at least one primary screening chemical formula, a primary screening chemical formula satisfying a preset chemical condition as the target chemical formula corresponding to the organic matter includes:
acquiring the number of nitrogen elements in any one-time screening chemical formula;
If the number of the elements of the nitrogen element can be divided by a preset constant, judging whether the molecular mass can be divided by the preset constant;
if the molecular mass is divisible by the preset constant, identifying any one of the primary screening chemical formulas as a secondary screening chemical formula;
if the number of the nitrogen elements is not divided by the preset constant, judging whether the molecular mass is divided by the preset constant;
if the molecular mass is not divisible by the preset constant, identifying any one of the primary screening chemical formulas as the secondary screening chemical formula;
and if the total number of the chemical formulas of the secondary screening chemical formulas is larger than 1, determining that the chemical formulas which simultaneously meet a plurality of preset chemical conditions in the secondary screening chemical formulas are the target chemical formulas.
3. The method according to claim 1, wherein the chemical conditions include isotopic conditions, the selecting, as the target chemical formula corresponding to the organic matter, a primary screening chemical formula satisfying a preset chemical condition from at least one primary screening chemical formula, including:
determining a plurality of isotope chemical formulas corresponding to any one-time screening chemical formula, and calculating the accurate molecular mass range corresponding to each isotope chemical formula;
If the isotope peaks corresponding to the isotope chemical formulas exist in the precise molecular mass range, judging whether the element duty ratio corresponding to the isotope chemical formulas meets a preset duty ratio condition or not based on the isotope signal intensity corresponding to the isotope peaks;
if the element duty ratio meets a preset duty ratio condition, identifying the isotope chemical formula as a secondary screening chemical formula;
and if the total number of the chemical formulas of the secondary screening chemical formulas is 1, determining that the secondary screening chemical formulas are the target chemical formulas.
4. An ultrahigh resolution mass spectrometer-based organic matter determination device, comprising:
the detection module is used for responding to a detection instruction initiated by a user and acquiring molecular masses corresponding to various organic matters in the sample to be detected through the ultra-high resolution mass spectrometer;
the nested circulation module is used for determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm;
the selection module is used for selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula as a target chemical formula corresponding to the organic matters;
the selecting a primary screening chemical formula meeting preset chemical conditions from at least one primary screening chemical formula, as a target chemical formula corresponding to the organic matter, includes:
Determining a methylene mass defect value and a carboxyl mass defect value corresponding to the target chemical formula based on the molecular mass;
determining a methylene sequence number corresponding to the organic matter according to the methylene mass loss value, and determining a carboxyl sequence number corresponding to the organic matter according to the carboxyl mass loss value;
inquiring a structural formula corresponding to the organic matter from a two-dimensional mass loss frame according to the methylene sequence number and the carboxyl sequence number; the two-dimensional mass loss frame comprises structural formulas corresponding to various compounds;
the calculation formula of the methylene mass loss value is as follows:
wherein the saidFor the methylene mass loss value, said +.>For the molecular mass, theRoundupThe function is a rounding-up function for rounding up the remainder when the remainder occurs;
the calculation formula of the carboxyl mass loss value is as follows:
wherein the saidA mass loss value for the carboxyl group;
the chemical formula contains M elements, the method for determining at least one primary screening chemical formula corresponding to each molecular mass based on a preset nested circulation algorithm comprises the following steps:
determining a number threshold corresponding to each element based on the molecular mass; the number threshold is used for determining the circulation times of the corresponding element circulation layers;
In a kth element circulating layer, increasing the number of elements corresponding to the kth element one by one until the number of elements is equal to a number threshold corresponding to the kth element, and executing a kth-1 element circulating layer after increasing the number of elements of the kth element each time to generate a plurality of candidate chemical formulas of the kth element circulating layer;
calculating first standard deviations of candidate chemical formulas in the element circulating layers respectively;
determining a candidate chemical formula of a kth circulating layer, of which the first standard deviation is less than or equal to a preset deviation threshold, as the primary screening chemical formula;
adding one to the k, and returning to perform operations of calculating first standard deviations of the respective candidate chemical formulas in the kth element-circulating layer, respectively, until the k is equal to or greater than the M;
the calculation formula of the first standard deviation is as follows:
wherein the saidFor the first standard deviation, said +.>For the molecular mass, thecThe number of the elements corresponding to the carbon element is thathThe number of the elements corresponding to the hydrogen element is thatoThe number of the elements corresponding to the oxygen element is thatnThe number of the elements corresponding to the nitrogen element is thatsThe number of the elements corresponding to the sulfur element; said->The molecular mass of the element corresponding to the carbon element; said- >The molecular mass of the element corresponding to the hydrogen element; said->The molecular mass of the element corresponding to the oxygen element; said->The molecular mass of the element corresponding to the nitrogen element; said->The molecular mass of the element corresponding to the sulfur element.
5. A terminal device comprising a memory, a processor and a computer program stored in the memory and executable on the processor, wherein the processor, when executing the computer program, implements the ultra-high resolution mass spectrometer-based organic matter determination method according to any one of claims 1-3.
6. A computer readable storage medium storing a computer program, wherein the computer program when executed by a processor implements the ultra-high resolution mass spectrometer based organic matter determination method according to any one of claims 1-2.
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