Sample analysis method, analysis device, and material analysis system

Abstract

The invention relates to a sample analysis method, an analysis apparatus, and a material analysis system. A sample analysis method includes: obtaining chromatography data of a plurality of separated materials separated from a sample; obtaining a plurality of mass spectra corresponding to a plurality of first peaks of the chromatography data; determining at least one peak corresponding to the target material from the plurality of first peaks of the chromatography data based on the obtained plurality of mass spectra; and selecting a protocol for separating the sample based on a result of analyzing the at least one peak corresponding to the target material.

Description

[0001] Cross-reference to related applications

[0002] This application is based on and claims the benefit of priority from Korean Patent Application No. 10-2024-0034541 filed on March 12, 2024, in the Korean Intellectual Property Office, the disclosure of which is incorporated herein in its entirety by reference. Technical Field

[0003] This disclosure relates to materials analysis. Background Art

[0004] Chromatography can be configured to measure a sample injected into a measuring device by separating the sample over time through the interaction between a mobile phase and a stationary phase. Chromatography can refer to a method of performing qualitative and quantitative analysis based on the characteristic that elements included in a sample have different detection times (peak appearance times) under the same measurement conditions and in the same measuring device.

[0005] When a sample including various elements is mixed with a mobile phase and the sample mixed with the mobile phase flows into a stationary phase, a movement speed through the stationary phase may differ according to characteristics of the elements included in the sample, and thus, detection times of the elements may differ from each other.

[0006] Mass spectrometry may refer to a method of analyzing particles based on their mass-to-charge ratio. Summary of the Invention

[0007] Additional aspects will be set forth in part in the description which follows and, in part, will be apparent from the description, or may be learned by practice of the presented exemplary embodiments of the disclosure.

[0008] According to one aspect of the present disclosure, a sample analysis method may include: obtaining chromatography data (chromatographic data) of multiple separated materials separated from a sample; obtaining multiple mass spectra corresponding to multiple first peaks of the chromatography data; determining at least one peak corresponding to a target material from the multiple first peaks of the chromatography data based on the obtained multiple mass spectra; and selecting a scheme for separating the sample based on the results of analyzing the at least one peak corresponding to the target material.

[0009] Determining the at least one peak corresponding to the target material may include assigning a peak of the at least one peak to the target material, and the assigned peak may correspond to the time when a mass spectrum matching a mass pattern of the target material appears in the multiple mass spectra.

[0010] Determining the at least one peak corresponding to the target material can be performed based on a comparison between the mass pattern corresponding to the target material and the measured ion counts of the mass-to-charge ratio of interest in each of the multiple first peaks of the chromatography data.

[0011] Determining the at least one peak corresponding to the target material may include excluding peaks from the plurality of first peaks in the chromatography data having a determination score less than a threshold score.

[0012] Determining the at least one peak corresponding to the target material can be performed by using a first score based on ion counts of the mass-to-charge ratio of interest for each of the plurality of first peaks in the chromatography data and a second score based on ion counts of the protonated mass-to-charge ratio.

[0013] Determining the at least one peak corresponding to the target material may include determining a maximum ion count, and the maximum ion count may correspond to an ion count of a mass-to-charge ratio of interest within a mass-to-charge ratio range set based on a scan margin of an apparatus configured to measure mass-to-charge ratio.

[0014] Obtaining the chromatography data can include performing liquid chromatography in a protocol selected based on the partition coefficient.

[0015] Selecting a protocol for separating the sample can include determining whether to change the selected protocol based on the retention time of the at least one peak.

[0016] The method may include determining to change the selected protocol from a first protocol to a second protocol; and repeating the operations of obtaining chromatography data, obtaining a plurality of mass spectra, and determining the at least one peak in the second protocol based on changing the selected protocol to the second protocol.

[0017] The method may include providing the selected protocol to a robot configured to generate a reaction of materials to prepare the sample, and to dispense the sample and an eluent (eluent) for analyzing the sample.

[0018] According to one aspect of the present disclosure, an analysis device may include: a memory storing instructions; and a processor configured to execute the instructions to obtain chromatography data of multiple separated materials separated from a sample; obtain multiple mass spectra corresponding to multiple first peaks of the chromatography data; determine at least one peak corresponding to a target material from the multiple first peaks of the chromatography data based on the obtained multiple mass spectra; and select a scheme for separating the sample based on the results of analyzing the at least one peak corresponding to the target material.

[0019] The processor may be further configured to execute the instructions to assign a peak of the at least one peak to the target material, and the assigned peak may correspond to a time when a mass spectrum matching a mass pattern of the target material occurs in the plurality of mass spectra.

[0020] The processor may be configured to execute the instructions to determine the at least one peak corresponding to the target material based on a comparison between a mass pattern corresponding to the target material and a measured ion count of a mass-to-charge ratio of interest in each of the plurality of first peaks of the chromatography data.

[0021] The processor may be configured to execute the instructions to determine the at least one peak corresponding to the target material by excluding peaks having a determination score less than a threshold score from among the plurality of first peaks of the chromatography data.

[0022] The processor may be configured to execute the instructions to determine the at least one peak corresponding to the target material using a first score based on ion counts of a mass-to-charge ratio (m / z) of interest for each of the plurality of first peaks in the chromatography data and a second score based on ion counts of a protonated mass-to-charge ratio.

[0023] The processor is configured to execute the instructions to determine the at least one peak corresponding to the target material by determining a maximum ion count, and the maximum ion count may correspond to an ion count of a mass-to-charge ratio of interest within a mass-to-charge ratio range set based on a scan margin of an apparatus configured to measure mass-to-charge ratio.

[0024] The processor may be further configured to execute the instructions to obtain the chromatography data by performing liquid chromatography in a protocol selected based on a partition coefficient.

[0025] The processor may be configured to execute the instructions to select a protocol for separating the sample by determining whether to change the selected protocol based on the retention time of the at least one peak.

[0026] The processor may be configured to execute the instructions to determine to change the selected protocol from a first protocol to a second protocol, and based on changing the selected protocol to the second protocol, repeating obtaining chromatography data, obtaining a plurality of mass spectra, and determining the at least one peak in the second protocol.

[0027] The processor may be further configured to execute the instructions to provide the selected protocol to a robot configured to generate a reaction of materials to prepare the sample, and to dispense the sample and an eluent for analyzing the sample.

[0028] According to one aspect of the present disclosure, a material analysis system may include: a robotic device configured to prepare a sample including multiple materials; a measuring device configured to receive the sample from the robotic device and generate measurement data by measuring the sample based on a first scheme, wherein the measurement data includes chromatography data of multiple separated materials separated from the sample and multiple mass spectra corresponding to multiple first peaks of the chromatography data; and an analyzing device configured to obtain the chromatography data and the multiple mass spectra from the measuring device, determine at least one peak corresponding to a target material from the multiple first peaks of the chromatography data based on the obtained multiple mass spectra, and select a scheme for separating the sample based on the result of analyzing the at least one peak corresponding to the target material.

[0029] The analyzing device may be further configured to assign a peak of the at least one peak to the target material, and the assigned peak may correspond to a time when a mass spectrum matching a mass pattern of the target material appears in the plurality of mass spectra.

[0030] The analyzing device may be further configured to select a second protocol for separating the sample based on a result of analyzing the at least one peak corresponding to the target material.

[0031] The analyzing device may be further configured to select the second protocol based on a residence time of at least one of the plurality of materials being outside a predetermined reference time range.

[0032] The analysis device may be further configured to select the first protocol for separating the sample based on a residence time of at least one of the plurality of materials being within a predetermined reference time range. BRIEF DESCRIPTION OF THE DRAWINGS

[0033] The above and other aspects, features, and advantages of some embodiments of the present disclosure will become more apparent from the following description considered in conjunction with the accompanying drawings, in which:

[0034] Figure 1 is a diagram illustrating a material analysis system according to an embodiment;

[0035] Figure 2 A diagram showing an analysis device and a measurement device according to an embodiment;

[0036] Figure 3 is a flow chart showing a material analysis method according to an embodiment;

[0037] Figure 4 is a diagram showing measurement data based on liquid chromatography and mass spectrometry according to an embodiment;

[0038] Figure 5 is a graph showing peaks and ion counts of mass-to-charge ratios of interest for chromatography data according to an embodiment;

[0039] Figure 6 is a graph showing ion counts of mass-to-charge ratios of interest determined by taking into account measurement errors according to an embodiment;

[0040] Figure 7 is a graph illustrating the fraction of measured ion counts based on mass-to-charge ratios of interest per peak, according to an embodiment;

[0041] Figure 8 is a graph showing the results of assigning starting materials and generated products to peaks in chromatography data according to an embodiment;

[0042] Figure 9 A diagram illustrating determination of an initial solution according to an embodiment;

[0043] Figures 10A to 11C A diagram illustrating determination of a solution according to an embodiment;

[0044] Figures 12A to 12C is a diagram showing a material analysis report according to an embodiment; and

[0045] Figure 13 is a block diagram showing the configuration of an analysis device according to an embodiment. DETAILED DESCRIPTION

[0046] Embodiments will now be described in detail, examples of which are illustrated in the accompanying drawings, wherein the same reference numerals refer to the same elements throughout. In this regard, the present embodiment may have different forms and should not be construed as being limited to the description set forth herein. Therefore, embodiments are described below with reference to the accompanying drawings to illustrate aspects. As used herein, the term "and / or" includes any and all combinations of one or more of the relevant enumerated items. When before or after a list of elements, a statement such as "at least one (kind) of..." modifies the entire list of elements and does not modify the individual elements of the list. For example, the statement "at least one (kind) of a, b, and c" should be understood to include only a, only b, only c, both a and b, both a and c, both b and c, or all of a, b, and c.

[0047] Hereinafter, the present invention will be described in detail with reference to the accompanying drawings. In the drawings, the same reference numerals refer to the same elements throughout, and the dimensions of the constituent elements may be exaggerated for ease of explanation and clarity of the description. In addition, the embodiments described herein may have different forms and should not be construed as limited to the description set forth herein.

[0048] Terms such as first, second, etc. may be used herein to describe components. However, each of these terms may be used only to distinguish the corresponding component from other components. For example, a first component may be referred to as a second component, and similarly, a second component may be referred to as a first component.

[0049] It should be noted that if one component is described as being “connected,” “coupled,” or “engaged” to another component, a third component may be “connected,” “coupled,” or “engaged” between the first and second components, even though the first component may be directly connected, coupled, or engaged to the second component.

[0050] The use of the terms "a," "an," and "the" and similar referents is to be interpreted as encompassing both the singular and the plural. The steps of all methods described herein can be performed in any suitable order unless otherwise indicated herein or clearly contradicted by context, and are not limited to the order described.

[0051] It will also be understood that when an element is referred to as being "on" or "over" another element, the element may be in direct contact with the other element, or other intervening elements may be present. Singular forms include plural forms unless the context clearly indicates otherwise. It will be understood that when a part "includes" or "comprises" an element, other elements are not excluded from the part unless otherwise specified, and the part may further include other elements.

[0052] Furthermore, the connecting lines or connectors shown in the various figures presented are intended to represent exemplary functional relationships and / or physical or logical couplings between the various elements. It should be noted that many alternative or additional functional relationships, physical connections or logical couplings may exist in a practical device.

[0053] The use of any and all examples, or exemplary language (eg, "such as") provided herein, is intended merely to better illuminate the disclosure and does not pose a limitation on the scope of the disclosure unless otherwise claimed.

[0054] Figure 1 FIG. 1 is a diagram illustrating a material analysis system according to an embodiment.

[0055] The material analysis system 100 can analyze and synthesize materials. For example, the material analysis system 100 can synthesize a product by causing a reaction of a plurality of starting materials. An example in which a product is synthesized by a reaction between a first starting material sm1 and a second starting material sm2 is mainly described.

[0056] The material analysis system 100 can analyze a sample. The sample can be a mixture of the multiple starting materials and the above-mentioned products. The material analysis system 100 can analyze a sample of a product produced under specific synthesis conditions. The material analysis system 100 can analyze the sample under specific measurement conditions. The material analysis system 100 can automatically determine the measurement conditions (e.g., scheme) for the sample based on the analysis result. In addition, the material analysis system 100 can determine the synthesis conditions based on the result of analyzing the sample under the selected measurement conditions. The material analysis system 100 can automatically determine at least one of the measurement conditions for the prepared sample and the synthesis conditions for preparing the sample. Therefore, the material analysis system 100 can provide an automated synthesis and analysis platform. The synthesis conditions may include the type of catalyst, the type of base (base), the type of ligand, the type of solvent, temperature, etc.

[0057] According to an embodiment, the synthesis planning device 170 can determine the conditions (e.g., synthesis conditions) for the synthesis (e.g., chemical synthesis) of the target product. For example, the reaction paths of a chemical database (e.g., Reaxys) can be organized (planned) by reaction type (e.g., Suzuki reaction, Buchwald-Hartwig amination, and Ullmann reaction). The synthesis planning device 170 can use a chemical database organized by reaction type to recommend synthesis conditions for the target product. For example, the synthesis planning device 170 can determine the recommended synthesis conditions by synthesis input information including the reaction type to be synthesized, reactants (e.g., starting materials), and the target product. The synthesis conditions may include catalysts, alkalis, solvents, and temperatures for synthesizing the target product from the starting materials. The synthesis conditions may be referred to as reaction conditions.

[0058] For example, the synthesis planning device 170 can search (find) the synthesis conditions corresponding to the synthesis input information in the lookup table (LUT) corresponding to the organized chemical database. The LUT may include the synthesis conditions by reaction type, reactant, and target product from the organized chemical database. As another example, the synthesis planning device 170 can determine the recommended synthesis conditions from the synthesis input information based on a machine learning model. The machine learning model can be a model designed and trained to output the recommended synthesis conditions by the synthesis input information, and can include, for example, a neural network. The machine learning model can be trained by using the above-mentioned organized chemical database. However, the determination of the synthesis conditions is not limited to the above-mentioned examples. The synthesis conditions can be manually input by the user. The synthesis planning device 170 can transmit the determined and / or input synthesis conditions to the robot device 150.

[0059] The robotic device 150 may receive recommended synthesis conditions from the synthesis planning device 170. However, the embodiment is not limited to this, and the robotic device 150 may receive the synthesis conditions from a user. The robotic device 150 may generate a synthesis recipe based on the synthesis conditions. However, the embodiment is not limited to this. For example, the synthesis planning device 170 may generate a synthesis recipe, and the robotic device 150 may receive the synthesis recipe from the synthesis planning device 170. In this case, the synthesis planning device 170 may search for a synthesis recipe corresponding to the synthesis conditions, the starting materials, and the target product from a recipe library. The synthesis recipe may include, for example, the materials to be distributed (e.g., starting materials, catalysts, bases, and solvents), the order in which the materials are distributed to produce the target material, the amounts of the distributed materials, and the temperature. The robotic device 150 may generate a synthesis schedule (timetable) based on the synthesis conditions and / or the synthesis recipe. The synthesis schedule may include robotic instructions for operating each module of the robotic device 150 to cause the materials to react according to the synthesis recipe. The robotic device 150 may generate a quantized action sequence corresponding to the synthesis recipe by considering the molecular weight, purity, and concentration of the chemicals used for the synthesis. The motion sequence may be independent of the hardware specifications of each robot module. The robotic device 150 may translate the motion sequence into robotic instructions to control each robot hardware component.

[0060] The robot hardware of the robot device 150 may include, for example, a pantry robot, a distribution robot, a reaction robot and a transfer (handling) robot. The pantry robot can transfer the chemical containers stored in the pantry to the distribution module. The distribution robot of the distribution module can distribute chemicals to glass (e.g., glass reaction bottles). The reaction robot can be configured to produce a reaction in a glass reaction bottle. For example, the reaction robot can maintain a specific temperature and can perform a stirring operation. The transfer robot can transfer the sampled material (e.g., sample) from the reactant in the glass reaction bottle to a sample preparation module. In addition, the transfer robot can inject the prepared sample into the measuring device 130. The robot hardware can operate based on the robot instructions corresponding to the above-mentioned synthesis formula. When the robot device 150 operates according to the synthesis schedule, the robot device 150 can perform an experiment corresponding to the reaction of the received recommended synthesis conditions.

[0061] According to an embodiment, the robot device 150 can prepare the sample by aliquoting the synthesis solution according to a set reaction time. The robot device 150 can provide the sample prepared by the sample preparation to the measurement device 130. The reaction time can be variously set to, for example, 1 hour, 2 hours, 3 hours, 4.5 hours, etc.

[0062] For reference, for better understanding, the selection of the synthesis conditions by the synthesis planning device 170 is described. However, the following mainly describes an operation of selecting a protocol (eg, measurement conditions) for analyzing the sample by the analysis device 110.

[0063] The measuring device 130 may measure the prepared sample. The robot device 150 may inject the sample into the measuring device 130. However, the embodiment is not limited thereto, and the measuring device 130 may measure a sample injected by a user. The measuring device 130 may perform chromatography analysis and mass spectrometry analysis on the sample. For example, the measuring device 130 may include a liquid chromatography (LC)-mass spectrometer (MS) (LC-MS) device. The LC-MS device may include an LC unit and an MS unit. Figure 2 The configuration of the measuring device 130 is described.

[0064] The measuring device 130 can measure the sample in the selected protocol. The protocol may include measurement conditions for the sample. The protocol can be selected from a plurality of candidate protocols by the analyzing device 110. Figures 9 to 11C Describe the selection of the scheme. The measuring device 130 can iteratively (repeatedly) measure the sample until the adjustment to the scheme is completed. For example, the measuring device 130 can measure the sample with the initially selected scheme, and can measure the sample again in the scheme adjusted by the analytical device 110. For reference, when the scheme is changed, the prepared sample can be re-injected into the measuring device 130. The sample injected for each measurement can be a material sampled from the same mixture (e.g., reactant). The robotic device 150 can inject the sample into the measuring device 130, and the sample can be injected into the measuring device 130 by the user. The material analysis system 100 can iteratively change the scheme, and can iteratively measure until the residence time in the analysis result of the measurement data of the sample meets the reference time range. For reference, since each scheme defines the composition of the eluent, changing the scheme can refer to changing the composition of the eluent.

[0065] The analyzing device 110 may analyze measurement data generated by measuring the sample by the measuring device 130. The measurement data may include chromatography data (eg, ultraviolet (UV) absorption intensity of a material) and mass spectrometry data (eg, ion counts by mass-to-charge ratio). Figure 4Describes chromatography data and mass spectrometry data. The analysis device 110 can identify materials corresponding to peaks in the chromatography data based on the mass spectrum. For reference, the chromatography data can represent the intensity (e.g., absorbance) detected by a detector (e.g., a UV detector) as the material separated by chromatography (e.g., liquid chromatography) passes through the detector over time. Peaks can be sharp portions that appear due to increases and decreases in intensity over time in the chromatography data, and can be portions where an intensity higher than the baseline of intensity appears. Peaks can appear when the material separated from the sample passes through the detector. The time interval corresponding to the peak can be referred to as the residence time.

[0066] However, it may be difficult or impossible to know the material represented by each peak based on the peaks of the chromatography data. The analysis device 110 may identify the peaks corresponding to the candidate materials (e.g., starting materials and products) based on the mass spectra corresponding to the peaks and the mass patterns of the candidate materials. The analysis device 110 may assign (or map) the candidate materials to the identified peaks. Figures 4 to 7 Describing the identification of the peaks. For example, the analysis device 110 may assign starting materials and products to corresponding ones of the peaks in the chromatography data.

[0067] The analysis device 110 may determine a scheme (e.g., measurement conditions) based on the analysis results of the measurement data. The analysis results may include quantitative data on peaks identified and / or assigned materials in the chromatography data. For example, the analysis device 110 may determine the residence time of materials (e.g., starting materials and products) included in the sample based on the peak assignment results. The analysis device 110 may determine whether the residence time of the material meets a reference time range. When the residence time is outside the reference time range, the analysis device 110 may change the scheme. The analysis device 110 may determine the scheme to be changed based on the results of analyzing the measurement data obtained in the selected scheme (e.g., the residence time and the resolution factor (resolution factor) of the identified peak). The analysis device 110 may sequentially select a scheme from a plurality of candidate schemes, and may analyze and evaluate the measurement data obtained in each selected scheme until a recommended scheme is determined. When the residence time is within the reference time range, the analysis device 110 may determine the selected scheme as a recommended scheme. The recommended scheme may be a predicted scheme among the plurality of candidate schemes, in which the materials are most stably separated according to the corresponding reaction. Reference Figure 9 Describe the determination of the recommended regimen.

[0068] When the recommended solution is determined, the analysis device 110 may generate a result report. The result report may include the peak assignment results and the quantitative data corresponding to each peak. Figures 12A to 12CThe result report can be described as follows. For example, the analysis device 110 can also provide the result report to the synthesis planning device 170. However, the embodiment is not limited to this, and the analysis device 110 can also provide the result report to the user. For example, the analysis device 110 can visualize the result report on a display. The synthesis planning device 170 can store the result report.

[0069] The synthesis planning device 170 can evaluate and / or change the synthesis conditions based on the result report. The synthesis planning device 170 can also determine the synthesis conditions based on the analysis results (e.g., the result report) of the analysis device 110. For example, the synthesis planning device 170 and / or the analysis device 110 can determine the yield of the target product from the analysis results for the sample. The synthesis planning device 170 can determine the synthesis conditions based on the yield of the target product. For example, when the yield of the target product is less than a threshold yield, the synthesis planning device 170 can change the synthesis conditions. When the yield of the target product is greater than or equal to the target yield, the synthesis planning device 170 can determine the synthesis conditions as recommended synthesis conditions. The synthesis planning device 170 can determine whether to change and / or recommend the synthesis conditions based on the analysis results of a predetermined number of reactions (e.g., 6 times).

[0070] As described above, the material analysis system 100 can automatically perform processing to search for a solution (e.g., measurement conditions) suitable for the characteristics of a material undergoing analysis in a sample (e.g., a mixed solution). The material analysis system 100 can reduce the time and resources consumed for identifying peaks in the chromatography data and selecting a solution based on quantitative data of the identified peaks (e.g., the retention time of the material).

[0071] In addition, the material analysis system 100 can perform peak assignment based on mass spectrometry even without a complex database of chromatographic peaks for a specific material in a specific environment (e.g., limited equipment, solvent, and catalyst conditions). When a solution for separating materials using liquid chromatography is selected, the material analysis system 100 may not require a complex database.

[0072] In addition, the material analysis system 100 can implement the material synthesis process as an automated closed loop by automating the analysis and adjustment of synthesis conditions.

[0073] For reference, although Figure 1 The synthesis planning device 170 , the robot device 150 , the measuring device 130 , and the analyzing device 110 are shown as separate devices, but the embodiment is not limited thereto. Figure 1 Two or more of the devices shown in may be integrated with each other.

[0074] Figure 21 and 2 are diagrams illustrating an analyzing device and a measuring device according to an embodiment.

[0075] The analysis device 110 can automatically search for a solution for the LC of the sample 231-1. For example, the analysis device 110 can select conditions (e.g., a solution) for measuring the sample 231-1. The analysis device 110 can perform solution selection 212 based on material data input 211 (e.g., simplified molecular linear input specification (Simplified Molecular Input Line Entry System, SMILES) data) before obtaining the measurement data through the measurement device 130. SMILES data can be data that represents the material structure as atoms, bonds, rings, aromaticity, and branches that are elements of the molecular structure. The analysis device 110 can select an initial solution based on a value (e.g., a partition coefficient) determined by the SMILES data. After obtaining the measurement data, the analysis device 110 can select a solution based on the analysis results (e.g., peak assignment results) of the measurement data. The analysis device 110 can perform measurement data processing 213, assigning materials to peaks 214, solution selection 215, and result reporting 216. The measurement data processing 213 may include extracting ion counts at mass-to-charge ratios of interest for peaks of the chromatographic data from the measurement data. Assigning materials to peaks 214 may include determining scores for each peak based on the extracted ion counts for the mass-to-charge ratios, and identifying materials based on the determined scores. Figure 3 The detailed operation of the analyzing device 110 is described.

[0076] The measuring device 130 can measure the sample 231-1 in the scheme selected by the analyzing device 110 described above. The measuring device 130 may include an LC device 231 and an MS device 233. In addition, the measuring device 130 may include an interface (interface) (e.g., a fluid path) between the LC device 231 and the MS device 233. The sample 231-1 measured based on chromatography by the LC device 231 can be transferred to the MS device 233 via the interface. The interface between the LC device 231 and the MS device 233 can be, for example, a fluid path. The material separated by the LC device 231 can be transferred along the fluid path and can be delivered to the MS device 233. Therefore, the LC measurement and MS measurement of the sample 231-1 can be performed sequentially with a small delay. However, the interface between the LC device 231 and the MS device 233 is not limited to the above example.

[0077] LC device 231 can separate multiple materials from sample 231-1 and measure the properties of the separated materials. For example, LC device 231 can perform LC on injected sample 231-1. Sample 231-1 can include multiple materials (e.g., analysis target materials). Sample 231-1 can be a mixture of analysis target materials. The analysis target material (or analyte) can be a single molecule or an organic material. Depending on the protocol (e.g., LC conditions) described below, the efficiency and accuracy of separation and detection of sample 231-1 can vary.

[0078] Chromatography may include separating (e.g., eluting) a variety of materials from sample 231-1 and detecting the separated materials. In chromatography, the sample 231-1 dissolved in the mobile phase may be eluted into a variety of materials by the interaction between the sample 231-1, the stationary phase, and the mobile phase. The substance eluted from the sample 231-1 may be a unimolecular substance, but embodiments are not limited thereto. Chromatography in which the mobile phase is a liquid phase may be referred to as LC. LC may be performed in a scheme selected for the elution of the sample 231-1. In one or more embodiments, the scheme may be a condition set for separating (e.g., eluting) and detecting materials from the sample 231-1 based on LC, and may also be referred to as LC conditions. The scheme may include, for example, the type of column 231-5 (e.g., LC column), the type of mobile phase, the flow rate of the mobile phase, the type of detector 231-7, and the temperature of the column 231-5.

[0079] The LC device 231 may include a column 231-5 and a detector 231-7. The sample 231-1 may be separated into a variety of materials in the column 231-5, and the detector 231-7 may detect the characteristics of the separated materials. For example, the LC device 231 may deliver a mobile phase at a desired flow rate using a pump. The mobile phase may be an eluent 231-3. The eluent 231-3 may be determined as a liquid defined in the scheme selected by the analytical device 110. The eluent 231-3 suitable for the selected scheme may flow in the LC device 231 by a pump. The LC device 231 may inject the sample 231-1 into the flowing mobile phase (e.g., eluent 231-3) using an automatic sampler. The sample 231-1 may be transferred to the column 231-5 together with the mobile phase (eluent 231-3) through a fluid path. The column 231-5 may be a tube through which the sample flows, and in the column, separation of the sample 231-1 may occur. When sample 231-1 and mobile phase pass through column 231-5, multiple materials can be separated from sample 231-1. This is because each compound moves at a different speed according to the interaction between the mobile phase (eluent 231-3) and the material of column 231-5. For example, when mixed sample 231-1 passes through column 231-5, mixed sample 231-1 can be separated in column 231-5 by hydrophobic interaction. The material separated from sample 231-1 can pass through detector 231-7. As described above, since the materials are separated by speed differences, the time taken for each material to pass through detector 231-7 can be different. Detector 231-7 can record intensity information (e.g., absorption intensity information) over time.

[0080] Detector 231-7 (e.g., LC detector) may include a UV-visible light (UV-Vis) detector, a fluorescence detector, and an oscillation detector. In this article, the UV-Vis detector is mainly described. In the above example, the material separated from the sample 231-1 in the column 231-5 may pass between the UV source and the UV detector in different time slots (time periods). The UV source may emit UV rays to the material passing through. The UV detector may measure the UV intensity passing through the material. The UV intensity passing through the material may have an intensity obtained by reducing the intensity absorbed from the material by the UV intensity emitted from the UV source. The measuring device 130 may record the difference between the UV intensity emitted from the UV source and the UV intensity detected by the UV detector as intensity information (e.g., absorption intensity information).

[0081] The types of the column 231-5 may include reverse phase LC (RP-LC) and normal phase LC (NP-LC). Although the present disclosure mainly describes reverse phase, embodiments are not limited thereto.

[0082] The mobile phase (eluent 231-3) may be a solvent that moves the sample 231-1 through the column 231-5. For example, in RP-LC, the mobile phase (eluent 231-3) may be a mixture of water and an organic solvent (e.g., methanol or acetonitrile). As another example, in NP-LC, the mobile phase (eluent 231-3) may be a mixture of a non-polar solvent (e.g., hexane) and a polar solvent (e.g., ethyl acetate).

[0083] The mobile phase (eluent 231 - 3) flow rate may indicate the amount of mobile phase (eluent 231 - 3) passing through the column 231 - 5. The mobile phase (eluent 231 - 3) flow rate may affect the ability to effectively separate the sample 231 - 1 and pass through the column 231 - 5.

[0084] The stability of analysis in LC may vary depending on the temperature of the column 231 - 5. For example, the column 231 - 5 at a high temperature may increase the solubility of the sample 231 - 1 and may improve separation efficiency.

[0085] The MS device 233 can detect the mass (mass spectrum) characteristics of the separated materials in the LC device 231. The separated materials from the LC device 231 can be sequentially injected into the MS device 233, and the MS device 233 can detect the mass characteristics according to the injection order. The MS device 233 can generate mass spectrometry data at a time point based on the detected mass characteristics. For reference, refer to Figure 4 As described above, the above-mentioned time points may be based on the time axis of the LC passing through the LC device 231. The mass spectrometry data at a specific time point based on the time axis of the LC may include ion counts by mass-to-charge ratio of the material injected from the LC device 231 into the MS device 233 at the corresponding time point. For example, the MS device 233 may include an ion source 233-1, a mass analyzer 233-3, and a detector 233-5.

[0086] The ion source 233-1 may ionize a material injected into the MS device 233. The MS device 233 may further include an ion guide (eg, an electrostatic lens) for efficiently introducing additionally generated ions.

[0087] The mass analyzer 233 - 3 can separate ionized materials (eg, ionized molecules). For example, the mass analyzer 233 - 3 can separate ionized materials by mass-to-charge ratio, which can be expressed as a ratio of mass to charge (m / z).

[0088] The detector 233-5 can detect and record the mass-to-charge ratio counts (e.g., ion counts) of the separated ionized molecules. The detector 233-5 can record the mass-to-charge ratio ion counts for the material injected at a specific time. The mass analysis data for a specific material may include the mass-to-charge ratio ion counts that pass through the material. As described above, when the materials separated by the LC device 231 are sequentially injected into the MS device 233 over time, the MS device 233 can generate mass analysis data corresponding to the separated materials corresponding to each time slot. Therefore, the MS device 233 can generate mass analysis data for each time slot.

[0089] For reference, when transferring from the LC device 231 to the MS device 233, a delay may occur between the chromatography-based detection in the LC device 231 and the mass spectrometry-based detection in the MS device 233. This is because the separated materials require time to move through the interface between the LC device 231 and the MS device 233. The measuring device 130 and / or the analyzing device 110 can compensate for the delay caused by the transfer from the LC device 231 to the MS device 233. For example, the measuring device 130 and / or the analyzing device 110 can adjust the time of the mass spectrometry data based on the time of the chromatography data by moving the mass spectrometry data of the MS device 233 based on the above-mentioned delay. However, the delay may not need to be compensated, and the delay may be insignificant enough to be ignored. Therefore, the material detected at a specific time in the chromatography data may be the same as the material detected in the mass spectrometry data at the same time. Hereinafter, Figure 3 Describe the material analysis method performed by the analysis device.

[0090] Figure 3 FIG. 1 is a flowchart illustrating a material analysis method according to an embodiment.

[0091] In operation 310, the analytical device may obtain chromatography data. For example, the analytical device may obtain chromatography data of a plurality of materials separated from a sample based on LC. The chromatography data may be obtained by referring to Figure 2 For reference, before selecting a protocol according to operation 370, LC may be performed according to an initial protocol corresponding to a value (eg, partition coefficient) determined based on the molecular structure of the product.

[0092] In operation 330, the analysis device may obtain a plurality of mass spectra. For example, the analysis device may obtain a plurality of mass spectra corresponding to a plurality of peaks of the chromatography data based on mass spectrometry of the separated material. For example, the analysis device and / or the measuring device may integrate (integrate) the mass spectrometry data of the separated material in peak units (cells) of the chromatography data by time. The mass spectrometry data integrated into the peak units may be referred to as a mass spectrum. The analysis device and / or the measuring device may generate a mass spectrum by summing the ion counts of the separate (individual) mass-to-charge ratios belonging to the same peak in the mass spectrometry data. The analysis device may receive a mass spectrum by peak from the measuring device, or may generate a mass spectrum based on the mass spectrometry data received from the measuring device.

[0093] In operation 350, the analysis device may determine a peak corresponding to a target material from the peaks detected in the chromatography based on the multiple mass spectra. The target material may be a material to be analyzed, and may be, for example, a starting material and a synthetic product. The analysis device may process the raw measurement data (e.g., chromatography data and mass spectrometry data) of the measuring device (e.g., LC-MS device). For example, the analysis device may detect peaks in the chromatography data, determine the residence time per peak, determine the peak area, and determine the peak height. For the mass spectrometry data, the analysis device may determine the mass spectrum of the corresponding peak by integrating the mass spectrometry data belonging to the peak as described in operation 330. The mass spectrum may include ionization counts by mass-to-charge ratio of the material corresponding to the peak.

[0094] The analytical device can determine a score (e.g., a matching score) based on the mass pattern of the target material and the mass spectrum of each peak. The mass pattern can be the distribution pattern of the isotopes of the target material, and can be expressed as the presence ratio of the isotopes corresponding to the mass-to-charge ratio of each isotope and the corresponding mass-to-charge ratio. The mass pattern can be referred to as an isotope pattern. For example, the mass pattern can represent the abundance (or abundance ratio) of the most abundant isotope (e.g., a reference isotope) among the isotopes of the target material as a reference value (e.g., 100), and the remaining isotopes can be represented as a relative abundance ratio (e.g., a value between 0 and 100) compared to the reference value. The mass pattern may include the relative abundance ratios (hereinafter referred to as abundance ratios) of all isotopes of the corresponding target material. However, embodiments are not limited thereto, and the mass pattern may include a reference value for the reference isotope and the abundance ratios of some isotopes. For example, the mass pattern may include abundance ratios of a predetermined number of isotopes (eg, abundance ratios of first three isotopes), and the isotopes of the mass pattern may be selected in descending order from the reference isotopes based on the abundance ratios.

[0095] The analysis device may identify a peak having a highest matching score determined based on the mass pattern and mass spectrum of the target material among the plurality of peaks as a peak corresponding to the target material. Accordingly, the analysis device may assign the target material to the identified peak. The analysis device may identify peaks corresponding to the starting material and the product, respectively, and assign corresponding materials to the identified peaks.

[0096] In operation 370, the analysis device may select a scheme for separating the sample based on the result of analyzing the peak corresponding to the target material. For example, the analysis device may analyze the peak to which the target material is assigned in operation 350. The analysis device may determine whether to change the scheme based on the residence time of the material in the peak to which the target material is assigned. When the selected scheme is determined to be the recommended scheme, the analysis device may prepare a result report. The result report may include information about the corresponding experiment (for example, synthesis and measurement experiments). The result report may include the above-mentioned peak assignment results and information on additional analysis of the peak (for example, peak area and peak height). The analysis device may automatically generate the result report without manual analysis by humans. The analysis device can effectively organize and store the analysis results corresponding to each experiment by generating the result report. The result report refers to Figures 12A to 12C To describe.

[0097] When the analysis device determines to change the solution, it may select a solution from a plurality of candidate solutions based on the residence time of the peak to which the material is assigned. When the analysis device selects a new solution, the measurement device may remeasure the sample using the selected new solution. When the remeasured sample is obtained, the analysis device may repeat operations 310, 330, 350, and 370. While repeating operations 310, 330, 350, and 370, the analysis device may sequentially change solutions based on the decision tree until a recommended solution is determined.

[0098] As reference Figure 1 As described, when determining the recommended scheme, the analysis device can deliver the result report to the synthesis planning device. The synthesis planning device can automate the synthesis of the target material in real time and completely without human intervention by using the result report. The synthesis planning device can receive the synthesis result (e.g., synthesis yield) as feedback in real time and can actively adjust the synthesis conditions based on the synthesis result. Therefore, the material analysis system can accelerate material development by quickly searching for the optimization of measurement conditions (e.g., scheme) and the optimization of synthesis conditions.

[0099] Figure 4 Graphs showing measurement data based on LC and mass spectrometry according to an embodiment.

[0100] The measurement data 400 may include LC-based chromatography data and mass spectrometry-based mass spectrometry data.

[0101] The chromatography data may include a liquid chromatogram (graph) 410. The horizontal axis of the liquid chromatogram 410 may represent time, and the vertical axis thereof may represent intensity. Herein, an example in which the intensity of the liquid chromatogram 410 is UV absorbance is primarily described. As described above, the liquid chromatogram 410 may represent the absorbance of separated materials over time.

[0102] After passing through the LC device, the material separated from the sample can pass through the MS device. The MS device can generate mass spectrometry data by ionizing the separated material and measuring the ionized material. Mass spectrometry data can be referred to as total ion chromatogram (TIC) data. As described above, the MS device can perform a scan for mass spectrometry at each time point along the time axis of the liquid chromatograph 410. Therefore, the measuring device can generate TIC data for each time point of the corresponding liquid chromatograph 410. TIC data can represent all mass spectrometry intensities belonging to the same scan (e.g., a scan at a specific time point). For example, the mass spectrometry intensity corresponding to a specific mass-to-charge ratio can be the number of ions detected with the corresponding mass-to-charge ratio. In TIC data, the horizontal axis can represent time (or mass-to-charge ratio (m / z)), and the vertical axis can represent ion counts (e.g., the amount of mass detected at each time point). Each time point in the time axis of the TIC data can correspond to a mass-to-charge ratio (m / z). This is because the time at which the ionized material arrives at the detector can vary depending on the mass of the material. For reference, the time unit of the time axis of TIC data in mass spectrometry may be different from the time unit of the time axis of the liquid chromatograph 410. The TIC data may be in milliseconds (ms), and the liquid chromatograph 410 may be in minutes (min). Figure 4 Describes an example in which the horizontal axis of TIC data is illustrated as mass-to-charge ratio (m / z) rather than time. In addition, Figure 4 The mass spectrum integrated with the mass spectrometry data at the time point belonging to the same peak in the liquid chromatogram 410 is shown.

[0103] exist Figure 4Four peaks are shown in the liquid chromatogram 410 as an example. Four peaks can be detected at time points t1, t2, t3 and t4. The analysis device can obtain a mass spectrum of each peak of the corresponding liquid chromatogram 410. For example, a mass spectrum can represent the cumulative ion counts during the residence time corresponding to the corresponding peak by mass-to-charge ratio within the mass-to-charge ratio scanning range. The mass-to-charge ratio resolution of the mass spectrum can vary depending on the specifications of the MS device. The analysis device can extract the ion counts corresponding to the mass-to-charge ratio in the mass spectrum 430 of the peak (for example, the peak at t1). For example, the analysis device can determine the mass-to-charge ratio of some isotopes of the target material as the mass-to-charge ratio of interest. The analysis device can determine the mass-to-charge ratio corresponding to the first three isotopes of the target material as the mass-to-charge ratio 431 of interest. The analysis device can extract the ion counts corresponding to the mass-to-charge ratio 431 of interest in the mass spectrum 430.

[0104] Figure 5 is a graph showing peaks of chromatography data and measured ion counts at mass-to-charge ratios of interest for the peaks, according to an embodiment. Figure 5 The ion count corresponding to the mass-to-charge ratio of interest at each time point based on the time axis of the liquid chromatograph 510 is shown.

[0105] According to one or more embodiments, the analysis device may extract ion counts 531 of the mass-to-charge ratio of interest based on the time axis of the liquid chromatogram 510. For example, Figure 5 , the mass-to-charge ratios of isotopes x, y, and z of a target material (e.g., starting material sm1) may be 165.0141, 167.0113, and 166.0170, respectively. Isotope x may be the most abundant isotope in the target material, and the abundance ratio may be set to a reference value of 100%. Isotope y may be abundant at a ratio of 32.3933% relative to isotope x, and isotope z may be abundant at a ratio of 9.4407% relative to isotope x. Isotopes x, y, and z may be the first three isotopes arranged in descending order based on the abundance ratio in the target material. The analyzing apparatus may determine the mass-to-charge ratios of 165.0141, 167.0113, and 166.0170 corresponding to isotopes x, y, and z as the mass-to-charge ratios of interest. For example, the analysis device may extract ion counts 531a corresponding to the mass-to-charge ratio of interest 165.0141, ion counts 531b corresponding to the mass-to-charge ratio of interest 167.0113, and ion counts 531c corresponding to the mass-to-charge ratio of interest 166.0170 at a time point corresponding to 4.3 minutes. The analysis device may visualize mass information 530 based on the time axis of the liquid chromatogram 510, the mass information 530 including the extracted ion counts for the mass-to-charge ratio of interest. The mass information 530 may be Figure 5The mass spectrum of FIG510 organizes data of ion counts corresponding to mass-to-charge ratios of interest based on the time axis of the liquid chromatogram 510 .

[0106] Figure 6 Graph showing ion counts for mass-to-charge ratios of interest determined by taking measurement errors into account, according to an embodiment. Figure 6 The extraction of quality information 530 by taking into account measurement errors or biases is described.

[0107] The analytical device can extract mass information by taking into account measurement errors or deviations. This is because errors may occur between the theoretical mass-to-charge ratio value and the mass-to-charge ratio value measured by the MS device. For reference, the theoretical mass-to-charge ratio value of the target material can be determined based on the theoretical mass value calculated by SMILES.

[0108] The analysis apparatus may determine the maximum ion count as the ion count of the mass-to-charge ratio of interest within a mass-to-charge ratio range set based on a scan margin of an apparatus for measuring the mass-to-charge ratio. For example, the measured mass-to-charge ratio may include errors depending on the deviation of an apparatus for measuring the mass-to-charge ratio (e.g., an MS apparatus). The analysis apparatus may set the mass-to-charge ratio range based on a scan margin determined based on the isotopes of the target material. Figure 6 6. An example of a mass spectrum 600 obtained for a specific peak is shown. When the scan margin is ± 0.3 and the mass-to-charge ratio of interest is 165.0141, the mass-to-charge ratio range 619 may be between 164.7141 and 165.3141. The analysis apparatus may determine the maximum ion count 612 from the ion counts 610, 611, and 612 in the mass-to-charge ratio range 619 as the ion count for the corresponding mass-to-charge ratio. The analysis apparatus may generate a reference peak by using the ion count determined based on the mass-to-charge ratio of interest and the scan margin from the mass spectrum 600. Figure 5 The quality information 530. However, the scanning margin is not limited to the description provided above, and may be set depending on the specifications of the MS device.

[0109] In addition, the analysis device can determine the ion count corresponding to each mass-to-charge ratio of interest by taking protonation into account. During the process of injecting a sample into an MS device and ionizing the sample, hydrogen ions may bind to the sample. When hydrogen ions bind, the mass-to-charge ratio of the corresponding molecule may increase by +1 compared to the original mass-to-charge ratio. However, depending on the environment, hydrogen ions may not bind. Therefore, in order to account for the binding of hydrogen ions, the analysis device can extract mass information about the theoretical mass-to-charge ratio of interest (e.g., m / z) and the protonated mass-to-charge ratio of interest (e.g., m / z + 1).

[0110] When the mass-to-charge ratio of interest is 165.0141, the mass-to-charge ratio of interest for protonation may be 166.0141. The analytical device may generate mass information by extracting the ion count corresponding to the mass-to-charge ratio of interest for protonation. In addition, the analytical device may extract the ion count by considering the scan margin for the mass-to-charge ratio of interest for protonation. For example, when the scan margin is ± 0.3, the mass-to-charge ratio range 629 may be between 165.7141 and 166.3141. The analytical device may determine the maximum ion count 620 of the ion counts 620, 621, and 622 from the mass-to-charge ratio range 629 as the ion count corresponding to the mass-to-charge ratio of interest for protonation. The analytical device may generate additional mass information by using the ion count determined based on the mass-to-charge ratio of interest for protonation and the scan margin from the mass spectrum 600.

[0111] As referenced below Figure 7 As described, the analysis device may determine a matching score for each peak by using mass information based on the mass-to-charge ratio of interest and mass information based on the protonated mass-to-charge ratio of interest.

[0112] Figure 7 is a graph showing the fraction of measured ion counts based on mass-to-charge ratios of interest per peak, according to an embodiment.

[0113] According to one or more embodiments, the analysis device may assign a peak to a target material, wherein the peak corresponds to a peak when a mass spectrum matching a mass pattern of the target appears in mass spectrometry. For example, the analysis device may identify a peak corresponding to the target material based on mass information extracted from measurement data (e.g., in terms of ion counts at a mass-to-charge ratio of interest for the peak) and the mass pattern of the target material (e.g., an isotope pattern), and may assign the target material to the identified peak. The analysis device may determine a peak corresponding to the target material from the detected peaks based on a comparison between the mass pattern corresponding to the target material and the measured ion counts at the respective mass-to-charge ratios of interest for the detected peaks. As described above, the mass pattern may be an abundance ratio (or distribution ratio) of the isotopes of the target material. The analysis device may determine a matching score based on the mass information extracted for each peak (e.g., ion counts at a mass-to-charge ratio of interest) and the mass pattern of the target material. The analysis device may determine a matching score based on Figure 5 and 6 The matching score for each peak is determined by extracting mass information. For reference, the mass information may be information obtained by summing ion counts by mass-to-charge ratio, wherein the ion counts are detected within a range between the start time and the end time of each peak in the chromatogram.

[0114] According to one or more embodiments, the analysis device may determine the peak corresponding to the target material from the detected peaks using a first score 710 based on ion counts at respective mass-to-charge ratios of interest (m / z ratios of interest) for the detected peaks and a second score 720 based on ion counts at adjacent mass-to-charge (m / z) ratios. The adjacent mass-to-charge ratios may be, for example, Figure 6 The protonated mass-to-charge ratio of interest described is (e.g., m / z +1). The analyzing device may determine a first score 710 for a peak of the chromatogram based on the ion count of the mass-to-charge ratio of interest and the mass information of the target material. The analyzing device may determine a second score 720 based on the mass information of the adjacent mass-to-charge ratios (e.g., the protonated mass-to-charge ratio of interest). Thus, two scores may be determined, a score based on the mass-to-charge ratio of interest for each peak and a score based on the adjacent mass-to-charge ratios. The analyzing device may determine a higher score from the first score 710 and the second score 720 for each peak. The analyzing device may identify the peak with the highest score in the determined scores (e.g., match scores) as the peak corresponding to the target material. The analyzing device may assign the target material to the corresponding peak in the chromatogram 750. The above-mentioned match score may be determined as in equation (1).

[0115]

[0116] The score (e.g., match score) of equation (1) above can be a score that quantifies the level of match between the measured mass information (e.g., the ion counts aggregated in the peaks at the mass-to-charge ratio of interest) and the theoretical mass pattern of the target material for the separated material. In equation (1), Sum_x can represent the sum of the measured ion counts in the peak of the most abundant isotope x among the isotopes of the target material. Sum_y can represent the sum of the measured ion counts in the peak of the second most abundant isotope y. Sum_z can represent the sum of the measured ion counts in the peak of the third most abundant isotope z. α1 and α2 can represent weights. Ratio_y can represent the theoretical relative abundance ratio of isotope y to isotope x in the target material, and Ratio_z can represent the theoretical relative abundance ratio of isotope z to isotope x in the target material. Sum_x may represent a fraction of the portion based on ion counts, and {Sum_x×Ratio_y−Sum_y+Sum_x×Ratio_z−Sum_z} may represent a fraction of the portion based on an error between a theoretical ratio and a measured ratio.

[0117] As α1 increases, the ratio of the fraction based on ion counts may increase, and as α2 increases, the ratio of the fraction based on ratio errors may increase. For reference, embodiments are not limited to the description provided above, and the analysis device may identify a peak corresponding to the target material by using only the fraction based on ratio errors. As another example, the analysis device may primarily identify candidate peaks by using the fraction based on ratio errors, and may secondarily identify a peak corresponding to the target material among the candidate peaks by using the fraction based on counts.

[0118] The analysis device may assign the target material to the peak with the highest matching score for the target material. The analysis device may analyze the peak to which the target material is assigned and collect analysis results for the assigned peak. For example, the analysis device may obtain the residence time, peak height, and peak area corresponding to the peak. The analysis results obtained for the peak may be used for selecting a solution or included in a result report.

[0119] For reference, the analyzing apparatus may exclude peaks whose determination scores are less than a threshold score from the peak assignment for the target material among the peaks detected in the LC. For example, the analyzing apparatus may exclude peaks whose determination scores are less than 10 from the peak assignment. 6 The analysis device can prevent peak assignment errors (mistakes) due to noise occurring during experiments.

[0120] In the above Figures 5 to 7 In the description above, the matching score determination and peak assignment for one target material are described. However, the analysis apparatus can perform the above operations for multiple target materials. For example, the analysis apparatus can determine the matching scores for each of the starting material and the synthesized product, and can assign peaks.

[0121] Figure 8 is a graph showing the results of assigning starting materials and generated products to peaks in chromatography data, according to an embodiment.

[0122] The analysis device can generate analysis results 800 for a plurality of target materials. For example, the analysis device can identify peaks 810 corresponding to the first starting material sm1, the second starting material sm2, and the product from the peaks in the chromatography data, such as Figure 8 The analysis device can be used by referring to Figures 3 to 7 The described operation is to assign target materials to peaks in chromatography data 810. The analysis device may determine mass information 820, a first score 830 based on the mass-to-charge ratio of interest, and a second score 840 based on adjacent mass-to-charge ratios for each target material.

[0123] The analysis device can effectively assign the corresponding material to the sample in which each peak appears (for example, a contaminated sample). When synthesizing a material, not only the starting material and the result (obtained) material, but also conditional materials such as catalysts and solvents can be included in the sample. The analysis device can effectively identify the peak corresponding to the target material in a sample in which other materials other than the target material are mixed. The analysis device can reduce the time spent on peak assignment for new samples or contaminated samples.

[0124] Figure 9 2 is a diagram illustrating determination of an initial solution according to an embodiment.

[0125] In order to determine the recommended solution, the analysis device may sequentially select a plurality of candidate solutions, and may analyze and evaluate the measurement data obtained in the selected solution. The analysis device may iteratively select and remeasure solutions until the residence time analyzed in the selected solution meets the reference time range. For example, the analysis device may select a first solution from a plurality of candidate solutions, and may obtain first measurement data. When the first analysis result for the first measurement data deviates from the reference range of the first solution, the analysis device may select another solution. The analysis device may select a second solution from the plurality of candidate solutions based on the first analysis result (e.g., the residence time of the starting material and the result material). As described below, the analysis device may select a solution based on a decision tree. The reference range in a particular solution may vary depending on the depth of the decision tree.

[0126] exist Figures 9 to 11C In the embodiment of the present invention, five candidate solutions PR1-1, PR1-2, PR2-1, PR2-2, and PR2-3 are included among the multiple candidate solutions. For example, each solution may define a composition ratio of a liquid in which deionized (DI) water, acetonitrile (ACN), and isopropyl alcohol (IPA) are combined. Each solution may have a different composition ratio. The analysis device may sequentially select a solution from the multiple prepared candidate solutions in the following method.

[0127] The selection of the scheme can be divided into initial scheme selection and scheme change. Figure 9 An example of a decision tree for selecting a solution is shown, but the embodiment is not limited thereto. The selection of the solution can be implemented by using a machine learning model (eg, a neural network).

[0128] The analytical device may select an initial solution based on the chemical properties of the target material. For example, the analytical device may select an initial product based on the chemical properties of the product. The analytical device may select the initial solution by using the partition coefficient LogP as the chemical property of the product. The partition coefficient LogP may represent the distribution degree of the material between two immiscible phases as a concentration ratio. Since the partition coefficient LogP is a measure of the degree of hydrophobicity, as the partition coefficient LogP increases, the hydrophobicity of the material may increase, and thus, retention may increase. Since the partition coefficient LogP is an indicator of retention due to a proportional relationship with hydrophobicity, the analytical device may use the partition coefficient LogP to select the initial solution. For reference, the partition coefficient LogP may be calculated from the input SMILES data of the target material (e.g., product). For example, the partition coefficient LogP may be determined from the SMILES data using chemical informatics software called RDKit. The analytical device may determine the partition coefficient of the product before injecting the sample into the measuring device, and may determine the initial solution based on the calculated partition coefficient.

[0129] For example, in operation 901, when the partition coefficient LogP determined for product p is less than a threshold value (e.g., 8), the analysis device may select the PR1-1 protocol 911. When the partition coefficient LogP is greater than or equal to the threshold value (e.g., 8), the analysis device may select the PR2-2 protocol 912.

[0130] The analysis device may obtain LC-based chromatography data in a selected scheme based on the partition coefficient LogP of the product p. The analysis device may determine whether to change the scheme based on the chromatography data and the mass spectrometry data. The analysis device may determine whether to change the selected scheme based on the determined peak retention time. For example, the analysis device may use the retention time of the peak to which the target material is assigned based on the data measured in the initial scheme to determine whether to change the scheme. Figure 9 The decision tree shown in may include conditions (eg, reference time ranges) for the residence time at each depth. P may represent the residence time of the product, and SM1 may represent the residence time of the first starting material.

[0131] For example, when the analyzing device selects the PR1-1 scheme 911 as the initial scheme, the analyzing device may determine whether to change the scheme to one of the PR1-1 schemes 921, 922, and PR2-2 schemes 923. The reference time range of the residence time P of the product p may be greater than or equal to 4 minutes and less than or equal to 7.5 minutes. When the residence time P of the product p is within the above-mentioned reference time range, the analyzing device may maintain the PR1-1 scheme 921. When the residence time P of the product p deviates from the above-mentioned reference time range and exceeds 7.5 minutes, the analyzing device may select the PR2-2 scheme 923. For the analyzing device, the situation 924 where the residence time P of the product p is less than 4 minutes may rarely occur. Although the synthesis has not actually failed, the analyzing device may deem that the synthesis has failed and may request the next synthesis. This is because in Figure 9 In the present invention, the PR1-1 protocol is the slowest dissolution (dissolution) condition, and the PR2-3 protocol is the fastest dissolution condition. However, when there is another protocol for a dissolution condition slower than the PR1-1 protocol, the analysis device may select the protocol that delays dissolution.

[0132] When the selected scheme is changed to another scheme, the analysis device can obtain chromatography data in the changed scheme, can obtain a mass spectrum, and can determine peaks. When the scheme is changed, the analysis device can deliver the selected scheme to the robot, and the robot reacts the material to prepare a sample (and / or an aliquot of the sample) and distributes the sample and the eluent for analyzing the sample. The robot can receive a sample re-injection instruction. Since the sample prepared in the previous analysis is remaining, the robot can re-inject the remaining sample. In the analysis device, the eluent corresponding to the analysis conditions of the re-selected scheme can flow. The analysis device can analyze the re-injected sample. The analysis device can analyze after completing the measurement of the sample in the selected scheme by the measuring device. For reference, when the selection of the optimal scheme is completed after the analysis and the analysis is terminated, the prepared sample can be moved from the injection position to the storage position.

[0133] In addition, when PR2-2 protocol 912 is selected as the initial protocol, the analysis device may select one of PR2-2 protocol 931, PR2-1 protocol 932, PR2-3 protocol 933, and PR1-1 protocol 934 based on the retention time P of product p and the retention time SM1 of the first starting material. The reference time range may be a range set based on the results obtained by collecting existing data and analyzing the data, and the protocol may be optimized when the desired retention time is achieved. For example, the reference time range may be a time range corresponding to the time when a specific product is expected to be synthesized.

[0134] Even if the material field has changed, the analysis device can optimize using the same decision factor conditions (e.g., residence time) through measurement data interpretation. The analysis device can automatically reselect solutions step by step based on the chemical properties of the material (e.g., partition coefficient) and peak assignment results using a decision tree. Even without collecting millions of data points, the analysis device can use similar material properties to select the optimal solution by field.

[0135] The analysis device may iteratively select a solution using the peak assignment result and the residence time of the peak to which the target material is assigned, until a recommended solution is finally selected. Optimization of a solution may involve iteratively selecting a solution until the recommended solution is reached.

[0136] Figure 9 The selection of the initial solution and the selection of the subsequent solution are shown. However, the embodiment is not limited thereto. The analysis device can use a comparison Figure 9 The decision tree shown in is a deeper decision tree. Figure 9 The choice of scheme after the scheme determined in .

[0137] Figures 10A to 11C A diagram illustrating determination of a solution according to an embodiment.

[0138] exist Figure 10A In the example, when the retention time P of the product analyzed in the initially selected protocol 911 is greater than or equal to 4 minutes and less than or equal to 7.5 minutes, and the retention time SM1 of the first starting material is less than or equal to 1.16 minutes, the analysis device may select the PR2-1 protocol 1010a. The analysis device may select one of the PR2-1 protocol 1021a, the PR1-2 protocol 1022a, the PR1-2 protocol 1023a, and the PR2-2 protocol 1024a based on a comparison between the reference time range and the retention time in the PR2-1 protocol 1010a. The PR2-1 protocol 1021a and the PR2-2 protocol 1024a may be determined as recommended protocols. The analysis device may reselect one of the protocols 1031a, 1032a, 1033a, 1034a, 1035a, and 1036a from the PR1-2 protocol 1022a and the PR1-2 protocol 1023a as the recommended protocol based on the retention time.

[0139] Similarly, in Figure 10B In the example, when the retention time P of the product analyzed in the initially selected solution 911 exceeds 7.5 minutes, the analyzing device may select the PR2-3 solution 1010b. The analyzing device may determine one of the solutions 1021b, 1022b, and 1023b as the recommended solution based on the decision tree.

[0140] exist Figure 10C In the example, when the retention time P of the product analyzed in the initially selected protocol 911 is less than 4 minutes, the analyzing device may select the PR2-1 protocol 1010c. The analyzing device may select one protocol from protocols 1021c, 1022c, and 1023c based on the decision tree, and then may select one protocol from protocols 1031c, 1032c, 1033c, 1035c, 1036c, and 1037c.

[0141] exist Figure 10D In the example shown in FIG1 , when the retention time P of the product analyzed in the initially selected protocol 911 does not exist, the analysis device may select the PR2-3 protocol 1010d. The analysis device may determine one of the protocols 1021d and 1022d as the recommended protocol based on the decision tree. The absence of the retention time P of the product may be a failure to assign the peak to the product. When the retention time P of the product does not exist in the last selected protocols 1023d and 1024d or deviates from the reference time range, the analysis device may deem that the synthesis has failed and may request the next synthesis (e.g., the next aliquot 1030d).

[0142] Figure 11A The branches of the decision tree are shown when the PR2-1 solution 932 is selected as the subsequent solution to the initially selected solution 912. The analysis device may sequentially select solutions 1133a and 1142a based on the decision tree until reaching the recommended solutions 1131a, 1141a, 1151a, 1152a, 1153a, 1143a, and 1134a.

[0143] Figure 11B The branches of the decision tree are shown when the PR2-3 protocol 933 is selected as a follow-up to the initially selected protocol 912. The analysis device may select a protocol from protocols 1131b, 1132b, and 1133b, or may determine that synthesis has failed 1134b. If synthesis has failed, the analysis device may request a subsequent aliquot 1140b.

[0144] Figure 11C The branches of the decision tree are shown when the PR1-1 solution 934 is selected as the subsequent solution to the initially selected solution 912. The analysis device can sequentially select solutions 1133c, 1142c, and 1143c based on the decision tree until it reaches recommended solutions 1131c, 1132c, 1141c, 1151c, 1152c, 1153c, 1154c, and 1155c. However, the analysis device may also determine that synthesis has failed in specific branches 1134c, 1144c, and 1156c. In this case, the analysis device may request a subsequent aliquot.

[0145] Figures 12A to 12C 2 is a diagram illustrating a material analysis report according to an embodiment.

[0146] When the recommended solution is determined, the analytical device can generate a report (e.g., a result report) in which the measurement and analysis results in the recommended solution are organized. The result report can include the peaks to which the target materials (e.g., starting materials and products) are assigned and information about other detected peaks (e.g., peak information). The peak information can include the residence time, peak area, and peak height of the corresponding peaks. The calculation of the peak area can be referred to as peak integration. The analytical device can set a baseline for each peak based on the starting point (e.g., the point where the tilt increases) and the ending point (e.g., the point where the tilt decreases) of the peak. The analytical device can determine the area of ​​the peak based on the baseline. The result report can include the mass spectrum corresponding to the peak or the mass information extracted corresponding to the mass-to-charge ratio of interest.

[0147] The result report may include multiple analysis results for specific synthesis conditions. In addition to the above-mentioned peak information and mass spectrum, the result report may include the synthesis experiment time, reaction conditions (e.g., condition reagents, temperature and reaction time), and a chromatogram image showing the peaks to which the target material is assigned. The result report may include reaction summary (aggregate) information by reaction time. The reaction summary information may include an image in which the chromatogram images of various reaction times overlap each other and peak information of the target material by reaction time. Since the analysis device manages the analysis results of the aliquots of the sample by reaction time as one result report, data management can be improved.

[0148] Figure 12A Reaction summary information is shown. For example, the result report 1200a may include an analysis report by reaction time (eg, 1.2 hours, 4.6 hours, 6.8 hours, and 9.0 hours) between starting materials. Figure 12A The result report 1200a may include an image of chromatogram overlays, peak information of target materials, and various synthesis information (e.g., experimental period, reaction conditions, molecular structures, and mass values ​​of starting materials and products). The reaction conditions may include the names, masses, equivalent ratios (EQ), temperatures, solution concentrations, and reaction times of all injected reagents involved in the reaction (e.g., starting materials (SM1 and SM2), products, catalysts (CAT), ligands (LIG), bases (BAS), and solvents (SOL)).

[0149] The user can easily identify the synthesis kinetics over time from the chromatogram. Since the peaks of the chromatogram are overlapped and displayed, the user can easily identify the change of the peak by the reaction time. The user can intuitively recognize the increase and decrease of the peak over time and the quantitative change (for example, the peak area change and the peak height change) by the overlapping chromatogram images. The peak area change can mean the reaction trend (for example, as the reaction time increases, the product increases or decreases). Whether the product decreases as the peak area of ​​the starting material decreases or whether the peak area of ​​the product increases while the peak area of ​​the starting material is fixed can be displayed in the chromatogram image by the reaction time.

[0150] Additionally, the result report 1200a may include the experimental time, synthesis plan (scheme), conditional reagents, and reagent weights.

[0151] Figure 12B and 12C Result reports 1200b and 1200c including detailed information about the reaction times are shown. Figure 12B and 12C The result reports 1200b and 1200c may include all peak information and mass spectrum images for by-products as well as target materials. Figure 12B can be reported for a sample with a reaction time of 1.2 hours, and Figure 12C The result reports 1200b and 1200c may include a chromatogram image, information on all peaks, a mass spectrum of the target material, and a mass spectrum image of all peaks.

[0152] The result reports 1200b and 1200c can include detailed information about each aliquot of the mass spectrometry results. All peaks displayed in the chromatogram can be numbered, matched to corresponding mass spectra, and stored. The analytical device can support the user's additional analysis through detailed result reports 1200b and 1200c. Information about by-products can be intuitively provided from the detailed result reports 1200b and 1200c. When by-products decrease, the synthesis yield can increase. For reference, the result report can include synthesis information of the sample. The synthesis information can include the synthesis yield.

[0153] Figure 13 is a block diagram showing the configuration of an analysis device according to an embodiment.

[0154] The analysis device 1300 in the embodiment may include a processor 1310 and a memory 1330 .

[0155] Memory 1330 may store chromatography data, multiple mass spectra, and results of analyzing peaks.Memory 1330 may also store instructions to be executed by a processor as described herein.

[0156] The processor 1310 may obtain chromatography data of a plurality of materials separated from a sample based on LC. The processor 1310 may obtain a plurality of mass spectra corresponding to peaks of the chromatography data based on mass spectrometry of the plurality of separated materials. The processor 1310 may determine a peak corresponding to a target material from peaks detected in the chromatography data based on the obtained plurality of mass spectra. The processor 1310 may select a scheme for separating the sample based on the result of analyzing the peak corresponding to the target material. However, the operation of the processor 1310 is not limited thereto, and the processor 1310 may refer to Figures 1 to 12C Describes the operation.

[0157] The processor 1310 of the analysis device 1300 can provide a result report including a synthesis yield to the synthesis planning device. The synthesis yield can be determined based on the starting material SM1 and the product. Therefore, the processor 1310 can identify and assign peaks corresponding to the starting material SM1 and the product, and can select a solution based on the product.

[0158] Analytical apparatus 1300 and material analysis system can be carried out the separation and detection of various materials (for example, biological and electronic materials) in chemical industry. The material analysis system can automate the analysis of LC-MS device. By applying LC-MS closed loop system to various material analysis fields, the material analysis system can automatically carry out the selection of measurement conditions, peak selection, peak assignment, peak information confirmation and the automation of result organization. The material analysis system can identify the generation and reaction kinetics of product, and can also automatically provide analysis results to synthesis planning device. Reaction speed can be determined from the peak information (for example, peak area) assigned to the above-mentioned target material. Synthesis yield can be determined based on the peak area value of the product compared with the peak area value of the starting material. The material analysis system can provide the yield value for the selected synthesis condition to the synthesis planning device. The material analysis system can select subsequent synthesis conditions based on the synthesis conditions (for example, equivalent ratio, type of conditional reagent, reaction temperature) where the yield is high.

[0159] The material analysis system can accelerate material synthesis. The material analysis system can reduce the time and cost consumed by researchers for separation, detection, analysis and reporting samples. The material analysis system can reduce the time consumed for measurement condition selection, measurement result analysis and reporting according to the results of data processing. The material analysis system can provide a universal analysis of various materials by field. The material analysis system can analyze various materials without field restrictions. Even if the measurement environment (for example, the specifications of the measuring equipment, the type or size of the column, and the ratio of flow rate, composition and mobile phase) changes, the material analysis system can provide a universal analysis by the correlation between the peak of LC and mass spectrometry. In the absence of millions of training data, the material analysis system can be based on the chemical properties of the target material and the peak analysis results (for example, residence time) in a variety of fields.

[0160] As used in conjunction with various embodiments of the present disclosure, the term "module" may include units implemented in hardware, software, or firmware, and may be used interchangeably with other terms (e.g., logic, logic block, component, or circuitry). A module may be a single integral component, or its smallest unit or portion, adapted to perform one or more functions. For example, depending on the embodiment, the module may be implemented in the form of an application-specific integrated circuit (ASIC).

[0161] The various embodiments as described herein may be implemented as software comprising one or more instructions stored in a machine-readable storage medium. For example, a processor of a machine may call at least one of the one or more instructions stored in a storage medium and execute it with or without one or more other components under the control of the processor. This allows the machine to be operated to perform at least one function according to the at least one instruction called. The one or more instructions may include code generated by a compiler or code executable by an interpreter. The machine-readable storage medium may be provided in the form of a non-transitory storage medium. The term "non-transitory" simply means that the storage medium is a tangible device and does not include signals (e.g., electromagnetic waves), but the term does not distinguish between a case where data is semi-permanently stored in a storage medium and a case where data is temporarily stored in a storage medium.

[0162] According to an embodiment, the method according to each embodiment of the present disclosure may be included in and provided in a computer program product. The computer program product may be traded as a product between a seller and a buyer. The computer program product may be distributed in the form of a machine-readable storage medium (e.g., a compact disc read-only memory (CD-ROM)) or via an app store (e.g., PlayStore). TM) online (e.g., download or upload), or directly between two user devices (e.g., smartphones). If distributed online, at least a portion of the computer program product may be temporarily generated or at least temporarily stored in a machine-readable storage medium, such as a memory of a manufacturer's server, a server of an application store, or a relay server.

[0163] According to various embodiments, each component of the above-mentioned components (for example, a module or a program) may include a single entity or multiple entities, and some of the multiple entities may be individually arranged in different components. According to various embodiments, one or more of the above-mentioned components may be omitted, or one or more other components may be added. Alternatively or additionally, multiple components (for example, a module or a program) may be integrated into a single component. In such a case, according to various embodiments, the integrated components may still perform the respective one or more functions of the multiple components in the same or similar manner as they were performed by the corresponding one of the multiple components before integration. According to various embodiments, the operations performed by a module, a program or another component may be performed sequentially, in parallel, repeatedly or heuristically (exploratory), or one or more operations may be performed or omitted in different orders, or one or more other operations may be added.

[0164] The above embodiments (including, but not limited to, Figure 1 、 2 At least one of the devices, units, components, modules, etc. represented by boxes or equivalent indications in 13) may be physically implemented by analog and / or digital circuits, including one or more of logic gates, integrated circuits, microprocessors, microcontrollers, memory circuits, passive electronic components, active electronic components, optical components, etc., and may also be implemented or driven by software and / or firmware (configured to perform the functions or operations described herein).

[0165] The above-described devices may be configured to act as one or more software modules to perform the operations of the above-described examples, or vice versa.

[0166] As described above, although the embodiments have been described with reference to limited figures, those skilled in the art may apply various technical modifications and variations based on the above. For example, if the described techniques are performed in a different order, and / or if the components in the described systems, architectures, devices, or circuits are combined in a different manner and / or replaced or supplemented with other components or their equivalents, suitable results may be achieved.

[0167] It should be understood that the embodiments described herein should be considered in a descriptive sense only and not for purposes of limitation. Descriptions of features or aspects in each embodiment should typically be considered applicable to other similar features or aspects in other embodiments. Although one or more embodiments have been described with reference to the accompanying drawings, it will be understood by those skilled in the art that various changes in form and detail may be made therein without departing from the spirit and scope as defined by the appended claims.

Claims

1. Sample analysis methods, including: obtaining chromatography data for a plurality of separated materials separated from a sample; obtaining a plurality of mass spectra corresponding to a plurality of first peaks of the chromatography data; determining, based on the plurality of mass spectra obtained, at least one peak corresponding to a target material from among the plurality of first peaks in the chromatography data; as well as A protocol for separating the sample is selected based on the results of analyzing the at least one peak corresponding to the target material.

2. The method of claim 1 , wherein determining the at least one peak corresponding to the target material comprises assigning a peak of the at least one peak to the target material, and The assigned peaks correspond to times when a mass spectrum matching the mass pattern of the target material appears in the plurality of mass spectra.

3. The method of claim 1 , wherein determining the at least one peak corresponding to the target material is performed based on a comparison between a mass pattern corresponding to the target material and a measured ion count of a mass-to-charge ratio of interest in each of the plurality of first peaks of the chromatography data.

4. The method of claim 1 , wherein determining the at least one peak corresponding to the target material comprises: Peaks of the plurality of first peaks of the chromatography data having a determination score less than a threshold score are excluded.

5. The method of claim 1 , wherein determining the at least one peak corresponding to the target material is performed by using a first score based on ion counts of a mass-to-charge ratio of interest for each of the plurality of first peaks in the chromatography data and a second score based on ion counts of a protonated mass-to-charge ratio.

6. The method of claim 1 , wherein determining the at least one peak corresponding to the target material comprises determining a maximum ion count; and The maximum ion count corresponds to an ion count of a mass-to-charge ratio of interest within a mass-to-charge ratio range set based on a scan margin of an apparatus configured to measure mass-to-charge ratio.

7. The method of claim 1 , wherein obtaining the chromatography data comprises: Liquid chromatography was performed in a protocol selected based on the partition coefficient.

8. The method of claim 1 , wherein selecting a protocol for separating the sample comprises: A determination is made whether to change the selected protocol based on the residence time of the at least one peak.

9. The method according to claim 8, further comprising: determining to change the selected plan from the first plan to the second plan; as well as Upon changing the selected protocol to the second protocol, the operations of acquiring chromatography data, acquiring a plurality of mass spectra, and determining the at least one peak are repeated in the second protocol.

10. The method according to claim 1, further comprising: providing the selected protocol to a robot configured to generate a reaction of a material to prepare the sample, and The sample and the eluent used to analyze the sample are distributed.

11. Analytical device, comprising: a memory for storing instructions; as well as A processor configured to execute the instructions to implement the method according to any one of claims 1-10.

12. Material analysis system, including: a robotic apparatus configured to prepare a sample comprising a plurality of materials; a measurement device configured to receive the sample from the robotic device and generate measurement data by measuring the sample based on a first protocol, wherein the measurement data includes chromatography data of a plurality of separated materials separated from the sample and a plurality of mass spectra corresponding to a plurality of first peaks of the chromatography data; as well as An analysis device, the analysis device being configured to: obtaining the chromatography data and the plurality of mass spectra from the measurement device; determining at least one peak corresponding to a target material from the plurality of first peaks of the chromatography data based on the plurality of mass spectra obtained; as well as A protocol for separating the sample is selected based on the results of analyzing the at least one peak corresponding to the target material.

13. The material analysis system according to claim 12, wherein the analysis device is further configured to assign a peak of the at least one peak to the target material, and The assigned peaks correspond to times when a mass spectrum matching the mass pattern of the target material appears in the plurality of mass spectra. 14 . The material analysis system according to claim 12 , wherein the analysis device is further configured to select a second scheme for separating the sample based on a result of analyzing the at least one peak corresponding to the target material. 15 . The material analysis system according to claim 14 , wherein the analysis device is further configured to select the second solution based on the residence time of at least one of the plurality of materials being outside a predetermined reference time range. 16 . The material analysis system according to claim 12 , wherein the analysis device is further configured to select the first scheme for separating the sample based on a residence time of at least one material of the plurality of materials being within a predetermined reference time range.

17. A material analysis system according to claim 12, wherein the analysis device is configured to determine the at least one peak corresponding to the target material based on a comparison between a mass pattern corresponding to the target material and a measured ion count of a mass-to-charge ratio of interest in each of the plurality of first peaks of the chromatography data.

18. The material analysis system according to claim 12, wherein the analysis device is configured to determine the at least one peak corresponding to the target material by excluding peaks having a determination score less than a threshold score among the plurality of first peaks of the chromatography data.

19. A material analysis system according to claim 12, wherein the analysis device is configured to determine the at least one peak corresponding to the target material using a first score and a second score, wherein the first score is based on ion counts of the mass-to-charge ratio (m / z) of interest for each of the multiple first peaks of the chromatography data and the second score is based on ion counts of the protonated mass-to-charge ratio.

20. The material analysis system according to claim 12, wherein the analysis device is configured to determine the at least one peak corresponding to the target material by determining a maximum ion count, and The maximum ion count corresponds to an ion count of a mass-to-charge ratio of interest within a mass-to-charge ratio range set based on a scan margin of an apparatus configured to measure mass-to-charge ratio.

21. The material analysis system of claim 12, wherein the analysis device is further configured to obtain the chromatography data by performing liquid chromatography in a protocol selected based on a partition coefficient.

22. The material analysis system according to claim 12, wherein the analysis device is further configured to: providing the selected protocol to a robotic apparatus configured to generate a reaction of a material to prepare the sample; and The sample and the eluent used to analyze the sample are distributed.

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