Polymer composition determination method, device and system and storage medium

Abstract

The invention discloses a method, a device and a system for determining composition of a polymer and a storage medium, which are used for determining the composition type of the polymer in a production process. The method comprises the following steps: obtaining a to-be-analyzed solution with a preset concentration; injecting the solution to be analyzed into an ionization source so as to ionize various polymers in the solution to be analyzed; measuring the mass parameters of various polymers in the ionized solution to be analyzed; determining quality defect parameters of various polymers according to the quality parameters of various polymers; and determining the type and the capping structure of the polymer according to the quality defect parameters of various polymers. By adopting the scheme provided by the invention, accurate classification of various polymer impurities can be realized, and the end-capping structure of the polymer is determined, so that the composition type of the polymer in the production process is determined.

Description

Technical Field

[0001] The present application relates to the technical field of polymer analysis, and in particular to a method, device, system and storage medium for determining polymer composition. Background Art

[0002] Polyglycolic acid (PGA) is a high-end biodegradable polymer material used in the production of medical devices, sanitary products, disposable environmentally friendly products, etc. It is widely used in the fields of biomedicine, oil and gas extraction, agricultural and forestry production, and environmentally friendly products. There is a huge capacity gap in the PGA industry. The coal-based non-petroleum process technology route to produce PGA is a newly developed process technology in recent years, which has expanded the source of raw materials for the production of PGA.

[0003] The coal-based PGA production process involves multiple polymer generation or conversion. In order to improve the purity and quality of the polyglycolic acid product, it is necessary to understand the composition type of the polymer in each intermediate material and product, such as ring or chain. Due to the complex structure of polymers in the production process, it is difficult to analyze polymers with larger molecular weights by conventional gas chromatography and other means. Therefore, there is a lack of effective methods for determining the composition type of polymers in the prior art.

[0004] Therefore, how to provide a method for determining the polymer composition to determine the polymer composition type during the production process has become a technical problem that needs to be solved urgently. Summary of the invention

[0005] The present application provides a method, device, system and storage medium for determining polymer composition, which are used to determine the polymer composition type during the production process.

[0006] The present application provides a method for determining polymer composition, comprising:

[0007] Obtaining a solution to be analyzed with a preset concentration;

[0008] Injecting the solution to be analyzed into an ionization source to ionize various polymers in the solution to be analyzed;

[0009] Determine the quality parameters of various polymers in the solution to be analyzed after ionization;

[0010] Determine quality defect parameters of various polymers based on quality parameters of various polymers;

[0011] The type of polymer and its end-capping structure are determined based on the quality defect parameters of each type of polymer.

[0012] The beneficial effects of the present application are as follows: by obtaining a solution to be analyzed of a preset concentration and injecting the solution to be analyzed into an ionization source, ionization of various polymers in the solution to be analyzed is achieved, and quality parameters of various polymers in the solution to be analyzed after ionization are measured; based on a polymer quality algorithm, quality defect parameters of various polymers are determined according to the quality parameters of various polymers, and then the type of polymer and its end-capping structure are determined according to the quality defect parameters of various polymers, accurate classification of various polymer impurities is achieved, and the end-capping structure of the polymer is determined, thereby determining the polymer composition type in the production process.

[0013] In one embodiment, obtaining a solution to be analyzed with a preset concentration includes:

[0014] A first organic solvent and a second organic solvent are sequentially added to the analyte to obtain a solution of preset concentration; wherein the first organic solvent is used to dissolve the analyte, and the second organic solvent is used to dilute the dissolved analyte.

[0015] In one embodiment, the method of measuring various polymer quality parameters in the solution to be analyzed after ionization includes:

[0016] The ionization source is connected to a preset high-resolution mass spectrometer to determine the core-to-mass ratio of the polymer particles in the solution to be analyzed.

[0017] In one embodiment, determining the quality defect parameters of various polymers according to the quality parameters of various polymers includes:

[0018] Substitute the polymer quality parameters into the first preset formula to calculate the quality defect value of the polymer end-capping carbon number, and substitute the polymer quality parameters into the second preset formula to calculate the quality defect value of the polymer end-capping structure type.

[0019] In one embodiment, determining the type of polymer and its end-capping structure according to the quality defect parameters of each type of polymer includes:

[0020] When the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are the same, it is determined that the polymers are of the same type and have the same end-capping structure;

[0021] When the mass defect values ​​of the polymer end-capping carbon numbers are different, but the mass defect values ​​of the polymer end-capping structure types are the same, it is determined that the polymer types are the same but the end-capping structures are different;

[0022] When the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are different, it is determined that the polymer types are different and the end-capping structures are different.

[0023] In one embodiment, substituting the polymer quality parameter into a first preset formula to calculate the quality defect value of the polymer end-capping carbon number includes:

[0024] Substitute the polymer mass parameters into the following first preset formula to calculate the mass of the polymer:

[0025]

[0026] Where KM(GA) is the mass of the polymer, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ions;

[0027] The fractional part of the mass of the polymer is determined as the mass defect value of the polymer terminal carbon number.

[0028] In one embodiment, substituting the polymer quality parameter into a second preset formula to calculate the quality defect value of the polymer end-capping structure type includes:

[0029] Substitute the polymer mass parameters into the following second preset formula to calculate the mass of the polymer end-capping structure type:

[0030]

[0031] Where KM (End group) is the mass of the polymer end-capping structure type, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ion, MOD is the modulus operator;

[0032] The fractional part of the mass determining the polymer end-capping structure type is the mass defect value of the polymer end-capping carbon number.

[0033] The present application also provides a device for determining polymer composition, comprising:

[0034] An acquisition module, used for acquiring a solution to be analyzed with a preset concentration;

[0035] An ionization module, used for injecting the solution to be analyzed into an ionization source to ionize various polymers in the solution to be analyzed;

[0036] A determination module, used to determine various polymer quality parameters in the solution to be analyzed after ionization is completed;

[0037] A first determination module is used to determine quality defect parameters of various polymers according to quality parameters of various polymers;

[0038] The second determination module is used to determine the type of polymer and its end-capping structure according to the quality defect parameters of each type of polymer.

[0039] In one embodiment, the acquisition module is further used to:

[0040] A first organic solvent and a second organic solvent are sequentially added to the analyte to obtain a solution of preset concentration; wherein the first organic solvent is used to dissolve the analyte, and the second organic solvent is used to dilute the dissolved analyte.

[0041] In one embodiment, the determination module is further used for:

[0042] The ionization source is connected to a preset high-resolution mass spectrometer to determine the core-to-mass ratio of the polymer particles in the solution to be analyzed.

[0043] In one embodiment, the first determining module is further configured to:

[0044] Substitute the polymer quality parameters into the first preset formula to calculate the quality defect value of the polymer end-capping carbon number, and substitute the polymer quality parameters into the second preset formula to calculate the quality defect value of the polymer end-capping structure type.

[0045] In one embodiment, the second determining module includes:

[0046] A first determination submodule is used to determine that the polymers are of the same type and have the same end-capping structure when the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are the same;

[0047] The second determination submodule is used to determine that the types of polymers are the same but the end-capping structures are different when the quality defect values ​​of the polymer end-capping carbon numbers are different but the quality defect values ​​of the polymer end-capping structure types are the same;

[0048] The third determination submodule is used to determine that the types of polymers are different and the end-capping structures are different when the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are different.

[0049] In one embodiment, substituting the polymer quality parameter into a first preset formula to calculate the quality defect value of the polymer end-capping carbon number includes:

[0050] Substitute the polymer mass parameters into the following first preset formula to calculate the mass of the polymer:

[0051]

[0052] Where KM(GA) is the mass of the polymer, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ions;

[0053] The fractional part of the mass of the polymer is determined as the mass defect value of the polymer terminal carbon number.

[0054] In one embodiment, substituting the polymer quality parameter into a second preset formula to calculate the quality defect value of the polymer end-capping structure type includes:

[0055] Substitute the polymer mass parameters into the following second preset formula to calculate the mass of the polymer end-capping structure type:

[0056]

[0057] Where KM (End group) is the mass of the polymer end-capping structure type, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ion, MOD is the modulus operator;

[0058] The fractional part of the mass determining the polymer end-capping structure type is the mass defect value of the polymer end-capping carbon number.

[0059] The present application also provides a system for determining polymer composition, comprising:

[0060] at least one processor; and,

[0061] a memory communicatively connected to the at least one processor; wherein,

[0062] The memory stores instructions that can be executed by the at least one processor, and the instructions are executed by the at least one processor to implement the method for determining the polymer composition described in any one of the above embodiments.

[0063] The present application also provides a computer-readable storage medium. When the instructions in the storage medium are executed by a processor corresponding to the polymer composition determination system, the polymer composition determination system can implement the polymer composition determination method described in any of the above embodiments.

[0064] Other features and advantages of the present application will be described in the following description, and partly become apparent from the description, or be understood by practicing the present application. The purpose and other advantages of the present application can be realized and obtained by the structures specifically pointed out in the written description, claims, and drawings.

[0065] The technical solution of the present application is further described in detail below through the accompanying drawings and embodiments. BRIEF DESCRIPTION OF THE DRAWINGS

[0066] The accompanying drawings are used to provide a further understanding of the present application and constitute a part of the specification. Together with the embodiments of the present application, they are used to explain the present application and do not constitute a limitation of the present application. In the accompanying drawings:

[0067] Figure 1 This is a flow chart of a method for determining polymer composition in one embodiment of the present application;

[0068] Figure 2 A high-resolution mass spectrum of polymer analysis in one embodiment of the present application;

[0069] Figure 3 This is a schematic diagram of KMD (End group)-KMD (GA) in one embodiment of the present application;

[0070] Figure 4 A schematic diagram of a device for determining polymer composition in one embodiment of the present application;

[0071] Figure 5 Schematic diagram of the hardware structure of a system for determining polymer composition in one embodiment of the present application. DETAILED DESCRIPTION

[0072] The preferred embodiments of the present application are described below in conjunction with the accompanying drawings. It should be understood that the preferred embodiments described herein are only used to illustrate and explain the present application and are not used to limit the present application.

[0073] Figure 1 FIG. 1 is a flow chart of a method for determining a polymer composition in one embodiment of the present application. Figure 1 As shown, the method can be implemented as the following steps S101-S105:

[0074] In step S101, a solution to be analyzed with a preset concentration is obtained;

[0075] In step S102, the solution to be analyzed is injected into an ionization source to ionize various polymers in the solution to be analyzed;

[0076] In step S103, the quality parameters of various polymers in the solution to be analyzed after ionization are measured;

[0077] In step S104, quality defect parameters of various polymers are determined according to quality parameters of various polymers;

[0078] In step S105, the type of polymer and its end-capping structure are determined according to the quality defect parameters of each type of polymer.

[0079] In the production process of polyglycolic acid, various intermediate materials and products may involve various polymer composition types, such as ring or chain. The general expression formula of the ring polymer is set as [GA] m , m≥2; the general expression of chain polymer is [GA] m O1C n H 2n+2 , m≥2, n=0,1,2... Among them, [GA] is a polymer, m is the number of polymerization units, O represents the oxygen element, C is the carbon element, H is the hydrogen element, and n is the number of carbon elements.

[0080] In order to determine the type of polymer and the structural category of the polymer, first, obtain a solution to be analyzed of a preset concentration. Specifically, the first organic solvent and the second organic solvent are added to the analyte in sequence to obtain a solution to be analyzed of a preset concentration; wherein the first organic solvent is used to dissolve the analyte, and the second organic solvent is used to dilute the dissolved analyte. The first organic solvent can be any one of hexafluoroisopropanol, isopropanol, methanol, and acetonitrile, preferably hexafluoroisopropanol, which can dissolve impurities in the polymer well as a solvent. Of course, the first organic solvent can also be a mixture of two or more of hexafluoroisopropanol, isopropanol, methanol, and acetonitrile to dissolve impurities in the polymer more efficiently. For the second organic solvent, it should be a protic solvent, and any one of methanol, isopropanol, and hexafluoroisopropanol can be selected, because methanol has low cost and is easy to dissolve glycolide. The second organic solvent is preferably methanol to achieve ionization of impurities in the polymer. Of course, the second organic solvent should be a protic solvent, and a mixture of two or more of methanol, isopropanol, and hexafluoroisopropanol can also be selected to improve the ionization effect of polymer impurities, thereby providing an accurate basis for the subsequent calculation of quality defect parameter values.

[0081] Secondly, the solution to be shared is injected into the ionization source and analyzed by a preset high-resolution mass spectrometer to obtain the mass-to-charge ratio (m / z) of the polymer. Since the high-resolution mass spectrometer has a high mass accuracy measurement, a high-precision nucleus-mass ratio (m / z) value (accuracy reaches 5 decimal places) can be obtained, and usually the ions in the mass spectrometer carry only one charge (i.e. z=1), so the mass of the polymer impurity particles in the solution to be analyzed can be determined based on the nucleus-mass ratio. Furthermore, the molecular elemental composition of the polymer can be calculated in combination with the known relative atomic mass of each element (accuracy reaches 6 decimal places). And based on the molecular elemental composition, the molecular composition type of the polymer impurity is obtained. Among them, the elemental composition type represents the molecular formula of a molecule, and the molecular composition type represents the characteristics of this molecule, such as the type of repeating group, the end-capping structure type, etc. Multiple molecules may have the same molecular composition type, and the same sample will have multiple different types of compounds, and their contents are not the same, and the molecular composition type is finally reflected as a whole.

[0082] Then, the mass-to-charge ratio is substituted into a preset formula to obtain the mass defect parameter of the polymer.

[0083] Complex mass spectrometry data can be simplified and classified by the mass defect parameter (Kendrick Mass Defect, KMD for short). By changing the reference standard of the mass unit, the traditional mass unit based on carbon-12 is converted to the Kendrick mass (KM) based on other repeating units (such as CH2). In this way, molecules with the same chemical composition but different numbers of CH2 units will have the same KMD value. KMD analysis is particularly suitable for identifying and sorting ion families with similar structural features, such as lipids, polymers and other biomacromolecules. For different polymers, different KMD calculation methods can be used according to the different exact masses of their polymerized monomers, thereby realizing the analysis and research of different types of polymers. The calculation of KMD involves converting the experimental mass-to-charge ratio (m / z) into Kendrick mass and calculating the mass defect (that is, the difference between the actual mass and the integer value).

[0084] In the present application, the quality defect parameters of the polymer include the quality defect value KMD(GA) of the polymer end-capping carbon number and the quality defect value KMD(End group) of the polymer end-capping structure type. Among them, KMD(GA) can distinguish the polymerization type of the polymer molecule, that is, cyclic polymerization or chain polymerization with or without an end-capping structure; KMD(End group) can distinguish the polymer end-capping structure type, which can not only distinguish whether the polymer molecule has an end-capping structure, but also further determine the end-capping type. In the present application, the exact mass of the polyglycolic acid repeating unit C2H2O2 is 58.00548, and the corresponding integer part is 58.00000; the exact mass of the CH2 repeating group is 14.01565, and the corresponding integer part is 14.00000. In addition, during the ionization process of the instrument, due to the use of glass instruments during the experiment, a large amount of Na ions are released into the sample and solvent, and polyglycolic acid contains a large number of oxygen-containing functional groups, which will be combined with Na ions during ionization. Therefore, in order to obtain the mass of the original polymer molecule from the measured ion mass, it is necessary to subtract the accurate mass of the Na ion from the mass-to-charge ratio. Therefore, in order to obtain the mass defect parameter of the polymer, the mass-to-charge ratio is first substituted into the following preset formula to calculate the mass of the polymer and the mass of the polymer end-capping structure type:

[0085]

[0086] Where KM(GA) is the mass of the polymer, KM(End group) is the mass of the polymer end-capping structure type, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ion, and MOD is the modulo operator.

[0087] Furthermore, the mass defect parameter of the polymer can be obtained according to the mass of the polymer and the mass of the polymer end-capping structure type, wherein KMD(GA) is the fractional part of the mass KM(GA) of the polymer, and KMD(End Group) is the fractional part of the mass KM(End Group) of the polymer end-capping structure type.

[0088] Finally, the type of polymer and its end-capping structure are determined based on the quality defect parameters of each type of polymer. Specifically, when the polymer molecules have the same KMD (GA) and KMD (End Group), it means that the polymer types are the same and have the same end-capping structure, that is, their end-capping structures are the same and their linear / cyclic structures are the same, but the number of polymerization units is different; when their KMD (GA) is different but their KMD (End Group) is the same, the polymer types are the same but the end-capping structures are different, that is, they are all linear structures, but the number of carbon atoms at the end-capping is different, and the difference between them is CH2; when their KMD (GA) and KMD (End Group) are different, their end-capping is completely different, and they are different types of polymers; there are no polymer molecules with the same KMD (GA) but different KMD (End group).

[0089] In one embodiment of the present application, the analysis of glycolide samples before and after refining, which are intermediate materials of glycolic acid industrial production, is taken as an example, and the specific process of determining the polymer composition is as follows:

[0090] First, hexafluoroisopropanol was used to dissolve the solution to a concentration of about 10 mg / mL, and then methanol was used to dilute it to about 200 ppm to obtain a solution to be analyzed.

[0091] Secondly, the solution to be analyzed is injected into an ionization source to ionize various polymers in the solution to be analyzed.

[0092] Then, the mass parameters of various polymers in the solution to be analyzed after ionization are measured. Specifically, the ionization source is connected to a preset high-resolution mass spectrometer to measure the mass of polymer impurity particles in the solution to be analyzed. The high-resolution mass spectrometry analysis of the sample is performed using a Thermo Orbitrap Fusion (ultra-high resolution liquid-mass spectrometer), with a resolution of 500000@m / z 200, and a positive ion electrospray ionization source (ESI(+)) is used for analysis. The voltage of the electrospray ionization source is 3600V, the nebulizer gas flow rate is 8Arb, the auxiliary gas is 3Arb, the purge gas is 0.1Arb, the vaporization temperature is 40°C, the ion transfer tube temperature is 300°C, the lens RF is 60%, and the fragmentation voltage in the ion source is 100V.

[0093] After the oligomers and glycolide are analyzed, a high-resolution mass spectrum of refined glycolide can be obtained. Figure 2 This is a high-resolution mass spectrum of polymer analysis in one embodiment of the present application, such as Figure 2As shown, the horizontal axis is the mass-to-charge ratio (m / z) of the compound obtained by high-resolution mass spectrometry analysis, and the height of each mass spectrum peak can reflect the relative abundance or relative content of the compound. Read the mass-to-charge ratio data of three random data points a, b, and c in the mass spectrum of refined glycolide, such as 527.02389, 547.08883, and 853.07340, and determine the mass defect value of the polymer end-capping carbon number and the mass defect value of the polymer end-capping structure type for each data point according to the mass-to-charge ratio data and the first preset formula and the second preset formula. The calculation results are shown in Table 1.

[0094] Table 1 Mass-to-charge ratio statistics

[0095] Mass-to-charge ratio (m / z) KMD(GA) KMD(End group) 527.02389(a) 0.98705 0.94618 547.08883(b) 0.05010 0.04800 853.07340(c) 0.00576 0.98735

[0096] Figure 3 Schematic diagram of KMD (End group)-KMD (GA) in one embodiment of the present application, as shown in Figure 3 As shown, the mass-to-charge ratio data of all mass peaks in the mass spectra of the four samples analyzed are read to perform the above calculations, and a graph is drawn with KMD (End group) as the abscissa and KMD (GA) as the ordinate. Figure 3 Different circles correspond to different mass-to-charge ratio data points, and the size of the circle reflects the intensity of the mass spectrum peak, that is, the relative content of the compound. The positions of the three example data points in Table 1 are marked as a, b, and c. Figure 3 In the lower right corner.

[0097] Taking point a as an example, the specific calculation process of its KMD(GA) and KMD(End group) values ​​is as follows:

[0098]

[0099] KMD(GA) is taken as the decimal part of KM(GA), which is 0.98705. In this calculation formula, m / z is the mass-to-charge ratio of the compound detected by mass spectrometry, which is obtained by high-resolution mass spectrometry, where m represents the molecular mass of the compound and z is the number of charges detected during high-resolution mass spectrometry; is the mass of sodium ion, and its value is fixed at 22.98922.

[0100]

[0101]

[0102] KMD (End group) is taken as the decimal part of KM (End group), which is 0.94618. Similarly, in this calculation formula, m / z is the mass-to-charge ratio of the compound detected by mass spectrometry, which is obtained by high-resolution mass spectrometry, where m represents the molecular mass of the compound and z is the number of charges detected during high-resolution mass spectrometry. is the mass of sodium ion, and its value is a fixed value of 22.98922. Wherein, mod is a mathematical operator, which refers to the modulus operator.

[0103] Finally, the type of polymer and its end-capping structure were determined based on the quality defect parameters of each type of polymer. There were significant differences in the types of polymers present in oligomers A and B, such as Figure 2 , Figure 3 As shown, oligomer A is mainly chain polymers with an end-capping structure of OCH3, while oligomer B contains two chain polymers with different end-capping structures, and cyclic polymers are also detected. The polymer types in crude glycolide and refined glycolide are the same, but there is a significant difference in relative abundance. The abundance of chain polymers in refined glycolide is relatively significantly reduced, which also verifies that many impurities are removed during the solvent refining process of crude glycolide.

[0104] In summary, the method provided in this application can determine the type of polymer and the structural category of the polymer, and achieve accurate classification of polymer impurities, that is, determine whether the polymer is a cyclic polymer or a chain polymer, and the elemental composition of the chain polymer can be clearly determined through O, C, and H, and the end-capping structure of the chain polymer can be determined through n, thereby accurately judging the structural composition of the chain polymer. Furthermore, the removal of impurities in the production process can be verified, providing technical support for further improving the process and purifying polyglycolic acid products.

[0105] The beneficial effects of the present application are as follows: by obtaining a solution to be analyzed of a preset concentration and injecting the solution to be analyzed into an ionization source, ionization of various polymers in the solution to be analyzed is achieved, and quality parameters of various polymers in the solution to be analyzed after ionization are measured; based on a polymer quality algorithm, quality defect parameters of various polymers are determined according to the quality parameters of various polymers, and then the type of polymer and its end-capping structure are determined according to the quality defect parameters of various polymers, accurate classification of various polymer impurities is achieved, and the end-capping structure of the polymer is determined, thereby determining the polymer composition type in the production process.

[0106] In one embodiment, the above step S101 may be implemented as follows:

[0107] A first organic solvent and a second organic solvent are sequentially added to the analyte to obtain a solution of preset concentration; wherein the first organic solvent is used to dissolve the analyte, and the second organic solvent is used to dilute the dissolved analyte.

[0108] In one embodiment, the above step S103 may be implemented as the following steps:

[0109] The ionization source is connected to a preset high-resolution mass spectrometer to determine the core-to-mass ratio of the polymer particles in the solution to be analyzed.

[0110] In one embodiment, the above step S104 may be implemented as the following steps:

[0111] Substitute the polymer quality parameters into the first preset formula to calculate the quality defect value of the polymer end-capping carbon number, and substitute the polymer quality parameters into the second preset formula to calculate the quality defect value of the polymer end-capping structure type.

[0112] In one embodiment, the above step S105 may be implemented as the following steps A1-A3:

[0113] In step A1, when the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are the same, it is determined that the polymers are of the same type and have the same end-capping structure;

[0114] In step A2, when the mass defect values ​​of the polymer end-capping carbon numbers are different but the mass defect values ​​of the polymer end-capping structure types are the same, it is determined that the types of the polymers are the same but the end-capping structures are different;

[0115] In step A3, when the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are different, it is determined that the polymer types are different and the end-capping structures are different.

[0116] In one embodiment, the step S104 described above of substituting the polymer quality parameter into the first preset formula to calculate the quality defect value of the polymer end-capping carbon number can be implemented as the following steps B1-B2:

[0117] In step B1, the polymer mass parameter is substituted into the following first preset formula to calculate the mass of the polymer:

[0118]

[0119] Where KM(GA) is the mass of the polymer, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ions;

[0120] In step B2, the fractional part of the mass of the polymer is determined as a mass defect value of the terminal carbon number of the polymer.

[0121] In one embodiment, the step S104 described above of substituting the polymer quality parameter into the second preset formula to calculate the quality defect value of the polymer end-capping structure type can be implemented as the following steps C1-C2:

[0122] In step C1, the polymer mass parameter is substituted into the following second preset formula to calculate the mass of the polymer end-capping structure type:

[0123]

[0124] Where KM (End group) is the mass of the polymer end-capping structure type, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ion, MOD is the modulus operator;

[0125] In step C2, the fractional part of the mass of the polymer end-capping structure type is determined as the mass defect value of the polymer end-capping carbon number.

[0126] Figure 4 FIG. 1 is a schematic diagram of a device for determining polymer composition in one embodiment of the present application. Figure 5 As shown, the device comprises:

[0127] An acquisition module 401 is used to acquire a solution to be analyzed with a preset concentration;

[0128] An ionization module 402 is used to inject the solution to be analyzed into an ionization source to ionize various polymers in the solution to be analyzed;

[0129] The determination module 403 is used to determine the quality parameters of various polymers in the solution to be analyzed after the ionization is completed;

[0130] A first determination module 404 is used to determine quality defect parameters of various polymers according to quality parameters of various polymers;

[0131] The second determination module 405 is used to determine the type of polymer and its end-capping structure according to the quality defect parameters of each type of polymer.

[0132] In one embodiment, the acquisition module is further used to:

[0133] A first organic solvent and a second organic solvent are sequentially added to the analyte to obtain a solution of preset concentration; wherein the first organic solvent is used to dissolve the analyte, and the second organic solvent is used to dilute the dissolved analyte.

[0134] In one embodiment, the determination module is further used for:

[0135] The ionization source is connected to a preset high-resolution mass spectrometer to determine the core-to-mass ratio of the polymer particles in the solution to be analyzed.

[0136] In one embodiment, the first determining module is further configured to:

[0137] Substitute the polymer quality parameters into the first preset formula to calculate the quality defect value of the polymer end-capping carbon number, and substitute the polymer quality parameters into the second preset formula to calculate the quality defect value of the polymer end-capping structure type.

[0138] In one embodiment, the second determining module includes:

[0139] A first determination submodule is used to determine that the polymers are of the same type and have the same end-capping structure when the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are the same;

[0140] The second determination submodule is used to determine that the types of polymers are the same but the end-capping structures are different when the quality defect values ​​of the polymer end-capping carbon numbers are different but the quality defect values ​​of the polymer end-capping structure types are the same;

[0141] The third determination submodule is used to determine that the types of polymers are different and the end-capping structures are different when the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are different.

[0142] In one embodiment, substituting the polymer quality parameter into a first preset formula to calculate the quality defect value of the polymer end-capping carbon number includes:

[0143] Substitute the polymer mass parameters into the following first preset formula to calculate the mass of the polymer:

[0144]

[0145] Where KM(GA) is the mass of the polymer, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ions;

[0146] The fractional part of the mass of the polymer is determined as the mass defect value of the polymer terminal carbon number.

[0147] In one embodiment, substituting the polymer quality parameter into a second preset formula to calculate the quality defect value of the polymer end-capping structure type includes:

[0148] Substitute the polymer mass parameters into the following second preset formula to calculate the mass of the polymer end-capping structure type:

[0149]

[0150] Where KM (End group) is the mass of the polymer end-capping structure type, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ion, MOD is the modulus operator;

[0151] The fractional part of the mass determining the polymer end-capping structure type is the mass defect value of the polymer end-capping carbon number.

[0152] Figure 5 FIG. 1 is a schematic diagram of the hardware structure of a system for determining polymer composition in one embodiment of the present application. Figure 5 As shown, the polymer composition of the determined system comprises:

[0153] at least one processor 520; and,

[0154] A memory 504 in communication with the at least one processor 520; wherein,

[0155] The memory 504 stores instructions that can be executed by the at least one processor 520 , and the instructions are executed by the at least one processor 520 to implement the method for determining the polymer composition described in any of the above embodiments.

[0156] Reference Figure 5 , the polymer composition determination system 500 may include one or more of the following components: a processing component 502 , a memory 504 , a power component 506 , a multimedia component 508 , an audio component 510 , an input / output (I / O) interface 512 , a sensor component 514 , and a communication component 516 .

[0157] The processing component 502 generally controls the overall operation of the polymer composition determination system 500. The processing component 502 may include one or more processors 520 to execute instructions to complete all or part of the steps of the above-mentioned method. In addition, the processing component 502 may include one or more modules to facilitate the interaction between the processing component 502 and other components. For example, the processing component 502 may include a multimedia module to facilitate the interaction between the multimedia component 508 and the processing component 502.

[0158] The memory 504 is configured to store various types of data to support the operation of the polymer composition determination system 500. Examples of such data include instructions for any application or method operating on the polymer composition determination system 500, such as text, pictures, videos, etc. The memory 504 can be implemented by any type of volatile or non-volatile storage device or a combination thereof, such as static random access memory (SRAM), electrically erasable programmable read-only memory (EEPROM), erasable programmable read-only memory (EPROM), programmable read-only memory (PROM), read-only memory (ROM), magnetic memory, flash memory, magnetic disk or optical disk.

[0159] The power supply component 506 provides power to various components of the polymer composition determination system 500. The power supply component 506 may include a power management system, one or more power supplies, and other components associated with generating, managing, and distributing power to the polymer composition determination system 500.

[0160] The multimedia component 508 includes a screen that provides an output interface between the polymer composition determination system 500 and the user. In some embodiments, the screen may include a liquid crystal display (LCD) and a touch panel (TP). If the screen includes a touch panel, the screen may be implemented as a touch screen to receive input signals from the user. The touch panel includes one or more touch sensors to sense touch, slide, and gestures on the touch panel. The touch sensor may not only sense the boundaries of the touch or slide action, but also detect the duration and pressure associated with the touch or slide operation. In some embodiments, the multimedia component 508 may also include a front camera and / or a rear camera. When the polymer composition determination system 500 is in an operating mode, such as a shooting mode or a video mode, the front camera and / or the rear camera may receive external multimedia data. Each front camera and the rear camera may be a fixed optical lens system or have a focal length and optical zoom capability.

[0161] The audio component 510 is configured to output and / or input audio signals. For example, the audio component 510 includes a microphone (MIC), and when the polymer composition determination system 500 is in an operation mode, such as an alarm mode, a recording mode, a voice recognition mode, and a voice output mode, the microphone is configured to receive an external audio signal. The received audio signal can be further stored in the memory 504 or sent via the communication component 516. In some embodiments, the audio component 510 also includes a speaker for outputting audio signals.

[0162] I / O interface 512 provides an interface between processing component 502 and peripheral interface modules, such as keyboards, click wheels, buttons, etc. These buttons may include but are not limited to: a home button, a volume button, a start button, and a lock button.

[0163] The sensor assembly 514 includes one or more sensors for providing various aspects of status assessment for the polymer composition determination system 500. For example, the sensor assembly 514 may include a sound sensor. In addition, the sensor assembly 514 may detect the open / closed state of the polymer composition determination system 500, the relative positioning of components, such as the display and keypad of the polymer composition determination system 500, the sensor assembly 514 may also detect the operating state of the polymer composition determination system 500 or a component of the polymer composition determination system 500, the polymer composition determination system 500 orientation or acceleration / deceleration and the temperature change of the polymer composition determination system 500. The sensor assembly 514 may include a proximity sensor configured to detect the presence of a nearby object without any physical contact. The sensor assembly 514 may also include an optical sensor, such as a CMOS or CCD image sensor, for use in imaging applications. In some embodiments, the sensor assembly 514 may also include an acceleration sensor, a gyroscope sensor, a magnetic sensor, a pressure sensor or a temperature sensor.

[0164] The communication component 516 is configured to enable the polymer composition determination system 500 to provide the ability to communicate with other devices and cloud platforms in a wired or wireless manner. The polymer composition determination system 500 can access a wireless network based on a communication standard, such as WiFi, 2G or 3G, or a combination thereof. In an exemplary embodiment, the communication component 516 receives a broadcast signal or broadcast-related information from an external broadcast management system via a broadcast channel. In an exemplary embodiment, the communication component 516 also includes a near field communication (NFC) module to facilitate short-range communication. For example, the NFC module can be implemented based on radio frequency identification (RFID) technology, infrared data association (IrDA) technology, ultra-wideband (UWB) technology, Bluetooth (BT) technology and other technologies.

[0165] In an exemplary embodiment, the polymer composition determination system 500 may be implemented by one or more application-specific integrated circuits (ASICs), digital signal processors (DSPs), digital signal processing devices (DSPDs), programmable logic devices (PLDs), field programmable gate arrays (FPGAs), controllers, microcontrollers, microprocessors, or other electronic components to execute the polymer composition determination method described in any of the above embodiments.

[0166] The present application also provides a computer-readable storage medium. When the instructions in the storage medium are executed by a processor corresponding to the polymer composition determination system, the polymer composition determination system can implement the polymer composition determination method described in any of the above embodiments.

[0167] Those skilled in the art will appreciate that the embodiments of the present application may be provided as methods, systems, or computer program products. Therefore, the present application may adopt the form of a complete hardware embodiment, a complete software embodiment, or an embodiment in combination with software and hardware. Moreover, the present application may adopt the form of a computer program product implemented on one or more computer-usable storage media (including but not limited to disk storage and optical storage, etc.) that contain computer-usable program code.

[0168] The present application is described with reference to the flowcharts and / or block diagrams of the methods, devices (systems), and computer program products according to the embodiments of the present application. It should be understood that each process and / or box in the flowchart and / or block diagram, as well as the combination of the processes and / or boxes in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to generate a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0169] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0170] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process. Figure 1 A process or multiple processes and / or boxes Figure 1 A step that specifies a function in one or more boxes.

[0171] Obviously, those skilled in the art can make various changes and modifications to the present application without departing from the spirit and scope of the present application. Thus, if these modifications and variations of the present application fall within the scope of the claims of the present application and their equivalents, the present application is also intended to include these modifications and variations.

Claims

1. A method for determining polymer composition, characterized in that: include: Obtaining a solution to be analyzed with a preset concentration; Injecting the solution to be analyzed into an ionization source to ionize various polymers in the solution to be analyzed; Determine the quality parameters of various polymers in the solution to be analyzed after ionization; Determine quality defect parameters of various polymers based on quality parameters of various polymers; The type of polymer and its end-capping structure are determined based on the quality defect parameters of each type of polymer.

2. The method according to claim 1, characterized in that The step of obtaining a solution to be analyzed with a preset concentration includes: A first organic solvent and a second organic solvent are sequentially added to the analyte to obtain a solution of preset concentration; wherein the first organic solvent is used to dissolve the analyte, and the second organic solvent is used to dilute the dissolved analyte.

3. The method according to claim 1, characterized in that The method of measuring various polymer quality parameters in the solution to be analyzed after ionization is completed includes: The ionization source is connected to a preset high-resolution mass spectrometer to determine the core-to-mass ratio of the polymer particles in the solution to be analyzed.

4. The method according to claim 1, characterized in that Determining the quality defect parameters of various polymers according to the quality parameters of various polymers includes: Substitute the polymer quality parameters into the first preset formula to calculate the quality defect value of the polymer end-capping carbon number, and substitute the polymer quality parameters into the second preset formula to calculate the quality defect value of the polymer end-capping structure type.

5. The method according to claim 4, characterized in that The method of determining the type of polymer and its end-capping structure according to the quality defect parameters of each type of polymer includes: When the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are the same, it is determined that the polymers are of the same type and have the same end-capping structure; When the mass defect values ​​of the polymer end-capping carbon numbers are different, but the mass defect values ​​of the polymer end-capping structure types are the same, it is determined that the polymer types are the same but the end-capping structures are different; When the quality defect value of the polymer end-capping carbon number and the quality defect value of the polymer end-capping structure type are different, it is determined that the polymer types are different and the end-capping structures are different.

6. The method according to claim 4, characterized in that Substituting the polymer quality parameter into the first preset formula to calculate the quality defect value of the polymer end-capping carbon number includes: Substitute the polymer mass parameters into the following first preset formula to calculate the mass of the polymer: Where KM(GA) is the mass of the polymer, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ions; The fractional part of the mass of the polymer is determined as the mass defect value of the polymer terminal carbon number.

7. The method according to claim 4, characterized in that Substituting the polymer quality parameter into the second preset formula to calculate the quality defect value of the polymer end-capping structure type includes: Substitute the polymer mass parameters into the following second preset formula to calculate the mass of the polymer end-capping structure type: Where KM (End group) is the mass of the polymer end-capping structure type, m represents the molecular mass of the polymer, z is the charge number detected during high-resolution mass spectrometry analysis, m / z is the mass-to-charge ratio, and m Na+ is the mass of sodium ion, MOD is the modulus operator; The fractional part of the mass determining the polymer end-capping structure type is the mass defect value of the polymer end-capping carbon number.

8. A device for determining polymer composition, characterized in that: include: An acquisition module, used for acquiring a solution to be analyzed with a preset concentration; An ionization module, used for injecting the solution to be analyzed into an ionization source to ionize various polymers in the solution to be analyzed; A determination module, used to determine various polymer quality parameters in the solution to be analyzed after ionization is completed; A first determination module is used to determine quality defect parameters of various polymers according to quality parameters of various polymers; The second determination module is used to determine the type of polymer and its end-capping structure according to the quality defect parameters of each type of polymer.

9. A system for determining polymer composition, characterized in that: include: at least one processor; as well as, a memory communicatively connected to the at least one processor; wherein, The memory stores instructions executable by the at least one processor, and the instructions are executed by the at least one processor to implement the method for determining the polymer composition according to any one of claims 1 to 7.

10. A computer-readable storage medium, characterized in that: When the instructions in the storage medium are executed by a processor corresponding to the polymer composition determination system, the polymer composition determination system can implement the polymer composition determination method according to any one of claims 1 to 7.

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