WO2018185889A1 - Measurement data file processing device and program for processing measurement data file - Google Patents

Measurement data file processing device and program for processing measurement data file Download PDF

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WO2018185889A1
WO2018185889A1 PCT/JP2017/014276 JP2017014276W WO2018185889A1 WO 2018185889 A1 WO2018185889 A1 WO 2018185889A1 JP 2017014276 W JP2017014276 W JP 2017014276W WO 2018185889 A1 WO2018185889 A1 WO 2018185889A1
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measurement data
data file
partial
user
single measurement
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French (fr)
Japanese (ja)
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真二 杉本
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株式会社島津製作所
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    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N27/00—Investigating or analysing materials by the use of electric, electrochemical, or magnetic means
    • G01N27/62—Investigating or analysing materials by the use of electric, electrochemical, or magnetic means by investigating the ionisation of gases, e.g. aerosols; by investigating electric discharges, e.g. emission of cathode

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  • the present invention relates to an apparatus and a program for processing a measurement data file containing data obtained by measuring a plurality of target compounds contained in a plurality of samples with an analyzer.
  • chromatographic mass spectrometers In order to identify and quantifying target compounds such as agricultural chemicals contained in samples such as foods, chromatographic mass spectrometers are widely used. As a method for identifying and quantifying a target compound in a sample using a chromatographic mass spectrometer, multiple reaction monitoring (MRM) measurement is known.
  • MRM multiple reaction monitoring
  • MRM measurement conditions including an MRM transition that is a set of a precursor ion generated from the target compound and a product ion generated by cleavage of the precursor ion are set in advance, and the MRM The intensity of product ions is measured under measurement conditions.
  • the MRM transition with the highest measurement sensitivity of product ions is used as the quantitative MRM transition
  • the MRM transition with the next highest measurement sensitivity of product ions is used as the confirmation MRM transition.
  • the analyst confirms the data in the measurement data file stored in the computer, and determines the peak area (or peak height) of the mass chromatogram of the quantitative MRM transition from the calibration curve obtained in advance by MRM measurement of the standard etc.
  • the target compound is quantified by comparison, and the ratio of the peak area (or peak height) of the mass chromatogram of the quantitative MRM transition to the peak area (or peak height) of the mass chromatogram of the confirmed MRM transition is determined in advance. It is confirmed (identified) that the peak of the mass chromatogram is that of the target compound by comparing with the ratio obtained by MRM measurement of a sample or the like (for example, Patent Document 1).
  • the analyst adds the result to the measurement data file and saves it in the computer.
  • target compounds such as agricultural chemicals contained in food samples
  • hundreds of types of target compounds may be analyzed (multi-component simultaneous analysis) for one sample.
  • a plurality of samples for example, 100
  • MRM measurement is sequentially performed on them to collect data. Since the number of MRM measurement data obtained in this way is the product of the number of samples and the target compound, a measurement data file containing tens of thousands of MRM measurement data is stored. While one analyst opens this measurement data file and performs the quantification and identification work for each target compound for each sample, the measurement data file is locked, and other analysts are in the measurement data file. Analysis of data cannot be performed. For this reason, there is a problem that one analyst has to analyze an enormous amount of data, and the burden on the analyst is large and the efficiency of the analysis is poor.
  • the problem to be solved by the present invention is to reduce the burden on the analyst involved in the analysis of data obtained by measuring a plurality of target compounds contained in a plurality of samples with an analyzer and increase the efficiency of the analysis.
  • a measurement data file processing apparatus and a measurement data file processing program are provided.
  • a measurement data file processing apparatus which has been made to solve the above problems, a) A plurality of single measurement data obtained by measuring a plurality of types of target compounds contained in each of a plurality of samples with an analyzer, each of which is data obtained by measuring one type of target compound contained in one sample.
  • a storage unit storing measurement data files for storing b) a classification form input receiving unit for allowing a user to input a form for classifying the plurality of single measurement data into a plurality of single measurement data groups each consisting of one to a plurality of single measurement data; c) classifying the plurality of single measurement data into a plurality of single measurement data groups based on the classification form, and for each of the plurality of single measurement data groups, single measurement included in the single measurement data group
  • a partial measurement data file creation unit for creating a partial measurement data file containing data; d) An integrated measurement data file creation unit that creates an integrated measurement data file by integrating a plurality of the partial measurement data files based on an instruction from a user.
  • the measurement data file processing apparatus is an apparatus for processing a measurement data file containing a plurality of single measurement data obtained by measuring a plurality of types of target compounds contained in each of a plurality of samples with an analyzer. It is.
  • the single measurement data is data of one type of target compound contained in one sample. For example, 100 single measurement data are obtained from the measurement results of 100 types of target compounds contained in one sample, and 10,000 single measurement data are obtained from 100 types of target compounds contained in each of 100 samples. It is done.
  • the single measurement data group is a set of one to a plurality of single measurement data.
  • the classification form input receiving unit causes the user to input how to classify a plurality of single measurement data.
  • the simplest way is to let the user input the number to classify a plurality of single measurement data (number of partial measurement data files to be created) and equalize the plurality of single measurement data by the number of classifications You can take the method of dividing into Further, a method of displaying a list of sample names or target compound names and allowing a user to classify a plurality of single measurement data by sample unit or target compound unit may be employed.
  • the partial measurement data file creation unit classifies a plurality of single measurement data in the input form and creates a partial measurement data file corresponding to each.
  • a plurality of partial measurement data files are created from one measurement data file, and each of them can be analyzed by another analyst.
  • the integrated measurement data file creation unit integrates them to create one integrated measurement data file.
  • the partial measurement data file creation unit attaches a rank between the partial measurement data files based on an input by a user when the partial measurement data file is created.
  • the single measurement data is generated when a plurality of partial measurement data files are integrated due to a problem when the partial measurement data file creation unit creates a partial measurement data file containing the single measurement data group after classification.
  • processing such as adopting single measurement data stored in one of the partial measurement data files can be performed based on the order between the partial measurement data files.
  • the input by the user may be an input of the order of the order itself, or an input of another information (for example, analysis difficulty level) may be used as it is as an order.
  • the measurement data processing apparatus is The storage unit stores in advance target compound information that is information associated with characteristics of a plurality of samples or a plurality of target compounds,
  • the classification form input receiving unit is preferably configured to present the target compound information to the user and allow the user to input a form for classifying the plurality of single measurement data.
  • a category of a sample or a target compound, an analysis difficulty level, or the like can be used.
  • single measurement data of samples or target compounds belonging to the same category can be aggregated into one partial measurement data file, or divided into multiple single measurement data groups according to analysis difficulty, and partial measurement containing these Data files can be sorted and analyzed according to the skill level of analysts.
  • the partial measurement data file creation unit may make the measurement data file a reference-only file when creating the plurality of partial measurement data files.
  • the partial measurement data file creation unit may set the measurement data file as one of the plurality of partial measurement data files.
  • the person in charge of analysis can use the measurement data file for analysis, and integrate the analysis results of other analysts.
  • a measurement data file processing program which has been made to solve the above problems, Accommodates multiple single measurement data, each of which is obtained by measuring multiple types of target compounds contained in multiple samples with an analyzer, each of which is a measurement of one type of target compound contained in one sample.
  • a computer that can access the storage unit that stores the measurement data file a) a classification form input receiving unit for allowing a user to input a form for classifying the plurality of single measurement data into a plurality of single measurement data groups including one to a plurality of single measurement data; b) classifying the plurality of single measurement data into a plurality of single measurement data groups based on the classification form, and for each of the plurality of single measurement data groups, single measurement data included in the single measurement data group; A partial measurement data file creation section for creating a stored partial measurement data file; c) It is characterized by operating as an integrated measurement data file creation unit for creating an integrated measurement data file by integrating a plurality of the partial measurement data files based on an instruction from a user.
  • the burden on the analyst involved in analyzing the data obtained by measuring a plurality of target compounds contained in a plurality of samples with the analyzer is reduced. Analysis efficiency can be increased.
  • the measurement data processing apparatus and the measurement data processing program of the present embodiment process a measurement data file containing data acquired by measurement using a liquid chromatograph mass spectrometer.
  • the liquid chromatograph mass spectrometer used for measurement in the present embodiment is roughly composed of a liquid chromatograph unit 1, a mass analyzer 2, and a control unit 4 that controls the operation thereof. This corresponds to the measurement data processing apparatus of this embodiment.
  • a liquid chromatograph mass spectrometry system in which a liquid chromatograph mass spectrometer and a measurement data file processing device are integrated is configured, and the measurement data file processing device controls operations such as measurement of the liquid chromatograph mass device.
  • the measurement data processing device can also be configured separately from the liquid chromatograph mass spectrometer.
  • the liquid chromatograph unit 1 includes a mobile phase container 10 in which a mobile phase is stored, a pump 11 that sucks the mobile phase and feeds it at a constant flow rate, and an injector 12 that injects a predetermined amount of sample liquid into the mobile phase. And a column 13 for separating various compounds contained in the sample solution in the time direction.
  • the liquid chromatograph unit 1 is connected to an autosampler 14 that introduces a plurality of liquid samples into the injector 12 one by one in a predetermined order and timing.
  • the mass analysis unit 2 includes a first intermediate vacuum whose degree of vacuum is increased stepwise between the ionization chamber 20 at approximately atmospheric pressure and the high-vacuum analysis chamber 23 evacuated by a vacuum pump (not shown).
  • a multi-stage differential exhaust system having a chamber 21 and a second intermediate vacuum chamber 22 is provided.
  • the ionization chamber 20 is provided with an electrospray ionization (ESI) probe 201 that sprays while applying a charge to the sample solution.
  • ESI electrospray ionization
  • the ionization chamber 20 and the first intermediate vacuum chamber 21 communicate with each other through a small heating capillary 202.
  • the first intermediate vacuum chamber 21 and the second intermediate vacuum chamber 22 are separated by a skimmer 212 having a small hole at the top, and ions are focused in the first intermediate vacuum chamber 21 and the second intermediate vacuum chamber 22, respectively.
  • a first ion guide 211 and a second ion guide 221 are provided for transporting to the subsequent stage.
  • the analysis chamber 23 sandwiches a collision cell 232 in which a multipole ion guide (q2) 233 is installed, and a front quadrupole mass filter (Q1) that separates ions according to the mass-to-charge ratio on the front side.
  • a collision-induced dissociation (CID) gas such as argon or nitrogen gas is appropriately supplied into the collision cell 232 in accordance with the measurement conditions.
  • the mass spectrometric section 2 can perform selected ion monitoring (SIM: Selected Ion Monitoring) measurement, MS / MS scan measurement (product ion scan measurement), multiple reaction monitoring (MRM: Multiple Reaction Monitoring) measurement, and the like.
  • SIM Selected Ion Monitoring
  • MS / MS scan measurement product ion scan measurement
  • MRM Multiple Reaction Monitoring
  • ions are not sorted by the front quadrupole mass filter (Q1) 231 (not functioning as a mass filter), and the mass-to-charge ratio of ions passing through the rear quadrupole mass filter (Q3) 234 is fixed. To detect ions.
  • both the front quadrupole mass filter (Q1) 231 and the rear quadrupole mass filter (Q3) 234 are caused to function as mass filters.
  • the front quadrupole mass filter (Q1) 231 only ions having a mass-to-charge ratio set as a precursor ion are allowed to pass through. Further, CID gas is supplied into the collision cell 232, and precursor ions are cleaved to generate product ions.
  • MS / MS scan measurement the mass-to-charge ratio of ions passing through the latter quadrupole mass filter (Q3) 234 is scanned, while in MRM measurement, the mass-to-charge ratio of ions passing through the latter quadrupole mass filter (Q3) 234 To detect product ions.
  • the control unit 4 includes a storage unit 41 and includes a classification form input reception unit 421, a partial measurement data file creation unit 422, and an integrated measurement data file creation unit 423 as functional blocks.
  • the entity of the control unit 4 is a personal computer, and the CPU of the personal computer functions as each of the above units by executing the measurement data file processing program 42 installed in advance in the computer.
  • An input unit 6 and a display unit 7 are connected to the control unit 4.
  • a sample table 411 and a compound table 412 are stored, and a measurement data file storage area 413 for storing a measurement data file is provided.
  • the sample table 411 associates information such as the sample name, the category to which the sample belongs, and the analysis difficulty level of the sample for each sample.
  • the compound table 412 includes, for each compound, the compound name, the category to which the compound belongs, the analysis difficulty level of the compound, measurement conditions (retention time, quantitative MRM transition and confirmation MRM transition of the compound, etc.), etc. Information is associated.
  • the measurement data file storage area 413 as shown in FIG. 4, data obtained by measuring a plurality of types (300 in this example) of target compounds contained in a plurality of samples (100 in this example) Is stored as a two-dimensional table with the target compound as one axis and the target compound as another axis. Note that data obtained by measuring one compound contained in one sample corresponds to the single measurement data, and the data shown in FIG. 4 includes 30,000 single measurement data.
  • the classification form input reception unit 421 When the user starts the measurement data file processing program by starting the measurement data file processing program or the like, the classification form input reception unit 421 first stores the measurement data file stored in the storage unit 41. The user selects a target to be processed (step S1). Subsequently, the classification form input receiving unit 421 displays a classification form input screen as shown in FIG. 6 on the screen of the display unit 7 (step S2). This screen displays four types of classification: “Classify by sample table”, “Classify by compound table”, “Classify evenly by sample”, and “Classify equally by compound”. The classification type input by the person is accepted. When the user selects and inputs “sort by sample table” or “sort by compound table”, the sample table 411 (see FIG. 2) or the compound table 412 (see FIG.
  • the classification input by the person is accepted.
  • an input screen for the number of classifications is then displayed, and the user inputs the number of classifications.
  • the 30,000 pieces of single measurement data are classified into the input numbers.
  • the single measurement data is classified into a plurality of pieces in the order of the single measurement data (that is, from the left or the top in FIG. 4). For example, when classifying into 10 samples by sample unit, in order from sample A, a single measurement data group (10 samples, 3,000 single measurement data corresponding to 300 types of target compounds) for each 10 samples Data group) and corresponding partial measurement data files are created.
  • the following processing will be described by taking as an example the case where the user selects “classify by compound table”.
  • the compound table shown in FIG. 4 is displayed on the screen.
  • the user can rearrange the list of compound tables for each item (compound name, category, difficulty level, etc.) of the compound table.
  • the list of compound tables can be rearranged in order of difficulty (analysis difficulty), and 300 types of compounds can be classified into a plurality (in this embodiment, 10) in descending order of analysis difficulty.
  • the partial measurement data file creation unit 422 selects a plurality of single measurement data (see FIG. 5) stored in the measurement data file according to the classification form. And a partial measurement data file corresponding to each is created (step S4).
  • 30,000 single measurement data in a compound unit are classified into 10 single measurement data groups in descending order of analysis difficulty of compound data (or in ascending order).
  • a partial measurement data file is created.
  • the ranks of the 10 partial measurement data files are assigned in descending order of analysis difficulty (step S5).
  • the user can also specify how to rank the partial measurement data file.
  • the measurement data file is set for reference only (not overwritten).
  • the partial measurement data file data obtained by adding columns for describing the analysis result of each single measurement data (quantitative value input column, compound identification result description column, etc.) to the single measurement data group is stored.
  • the 10 partial measurement data files created in this way are each subjected to analysis by an analyst, and each analyst identifies and quantifies each compound contained in each sample, and the result (quantitative) is displayed in the analysis result description column. Value, identification result) are described (step S6).
  • the integrated measurement data file creation unit 423 After the analysis of the single measurement data group by the analyst, when the user instructs the integration of the partial measurement data files via the input unit 6, the integrated measurement data file creation unit 423 has the single measurement data files stored in the ten partial measurement data files. The measurement data group and the analysis result are integrated to create an integrated measurement data file (step S7).
  • the integrated data file created here is obtained by adding an analysis result description column to the measurement data shown in FIG.
  • the integrated measurement data file creation unit 423 uses the sample name and compound name of the single measurement data and analysis results included in the created integrated measurement data file as the sample name and compound of the measurement data file (ie, the original single measurement data). Check whether there is any duplication or omission in single measurement data. When the single measurement data overlaps, the single measurement data and analysis results stored in the partial measurement data file with high rank are adopted, and the single measurement data and analysis results of the partial measurement data file with low rank are discarded. Usually, an analyst with a high degree of skill analyzes a single measurement data group of a compound with a high degree of difficulty. Therefore, the analysis result by an analyst with a high degree of skill is given priority. On the other hand, when the single measurement data is missing, the single measurement data is restored from the measurement data file and the display unit 7 displays that no analysis result has been input for the single measurement data.
  • the measurement data file processing apparatus and the measurement data file processing program of this embodiment are used, a plurality of partial analysis data files are created from one measurement data file, and each of them is analyzed by another analyst. It becomes possible to do. After the analyst analyzes each partial measurement data file, when the user instructs to integrate them, the integrated measurement data file creation unit 423 integrates them to create one integrated measurement data file. In this way, in this embodiment, since a plurality of partial measurement data files are created from one measurement data file, simultaneous analysis by multiple persons is possible, the burden on the analyst is reduced, and analysis efficiency is high. Become.
  • the sample form and compound table are displayed on the classification form input receiving unit 421, and the user can select a plurality of samples based on the analysis difficulty or category of the sample or compound. Since it is possible to classify single measurement data, it is classified into multiple single measurement data groups according to the type of sample or compound and the difficulty of analysis, and the partial measurement data file containing them is analyzed Depending on the situation, it can be sorted and analyzed.
  • the partial measurement data file creation unit 422 classifies into a plurality of single measurement data groups based on the form input by the user, creates a partial measurement data file corresponding to each group, and gives an order. At the same time, the measurement data file is set for reference only. Instead, for example, the partial measurement data file creation unit 422 sets the measurement data file with the analysis result input field as the partial measurement data file corresponding to the single measurement data group with the highest order. Can also be taken.
  • the integrated measurement data file creation unit 423 reflects the analysis result in the analysis result description column of the other partial measurement data file in this partial measurement data file (the measurement data file with the analysis result input column). To create an integrated measurement data file.
  • the above processing when single measurement data is duplicated is partial measurement data other than the partial measurement data file with the analysis result input field attached to the measurement data file. Applies only to files.
  • the partial measurement data file creation unit 422 creates the partial measurement data file by adding the analysis result input field to the plurality of single measurement data groups.
  • the analysis result is described separately from the plurality of single measurement data groups. It is also possible to create data consisting only of columns and associate this with a single measurement data group. In this case, a plurality of single measurement data groups may be set as reference-only data (that is, as data that cannot be overwritten).
  • the case where the measurement data file containing the data obtained by the MRM measurement using the liquid chromatograph mass spectrometer is processed has been described.
  • the same measurement data file processing apparatus and measurement data file processing program as those described above can be used when processing measurement data files containing acquired data or data obtained by various measurements using other analyzers. it can.
  • Sample table 412 ... Compound table 413 ... Measurement data file storage area 42 ... Measurement data file processing program 421 ... Classification form input acceptance unit 422 ... Partial measurement data file creation Part 423 ... Integrated measurement data Data file creation section 6 ... input section 7 ... display section

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Abstract

This measurement data file processing device 4 is characterized by being provided with: a storage unit 41 which preserves a measurement data file in which a plurality of pieces of single-measurement data are stored, which are obtained by measuring, by means of an analysis device, a plurality of kinds of target compounds included in a plurality of samples; a classification format input receiving unit 421 which allows a user to input a format for classifying the plurality of pieces of single-measurement data into a plurality of measurement data groups; a partial measurement data file creation unit 422 which classifies, on the basis of the classification format, the plurality of pieces of single-measurement data into a plurality of single-measurement data groups and creates partial measurement data files; and an integrated measurement data file creation unit 423 which integrates, on the basis of a command by the user, the plurality of partial measurement data files to create an integrated measurement data file.

Description

測定データファイル処理装置及び測定データファイル処理用プログラムMeasurement data file processing apparatus and measurement data file processing program
　本発明は、複数の試料に含まれる複数の目的化合物を分析装置で測定して得たデータを収納する測定データファイルを処理する装置及びプログラムに関する。 The present invention relates to an apparatus and a program for processing a measurement data file containing data obtained by measuring a plurality of target compounds contained in a plurality of samples with an analyzer.
　食品等の試料に含まれる農薬等の目的化合物を同定及び定量するために、クロマトグラフ質量分析装置が広く用いられている。クロマトグラフ質量分析装置を用いて試料中の目的化合物を同定及び定量する方法として、多重反応モニタリング（MRM: Multiple Reaction Monitoring）測定が知られている。 In order to identify and quantify target compounds such as agricultural chemicals contained in samples such as foods, chromatographic mass spectrometers are widely used. As a method for identifying and quantifying a target compound in a sample using a chromatographic mass spectrometer, multiple reaction monitoring (MRM) measurement is known.
　MRM測定では、目的化合物毎に、該目的化合物から生成されるプリカーサイオンと該プリカーサイオンの開裂により生成されるプロダクトイオンの組であるMRMトランジションを含むMRM測定条件を予め設定しておき、該MRM測定条件の下でプロダクトイオンの強度を測定する。多くの場合、プロダクトイオンの測定感度が最も高いMRMトランジションが定量MRMトランジション、プロダクトイオンの測定感度が次に高いMRMトランジションが確認MRMトランジションとして用いられる。クロマトグラフのカラムにおいて時間的に分離された化合物について、定量MRMトランジションのプロダクトイオンの強度と確認MRMトランジションのプロダクトイオンの強度をそれぞれ測定することにより、それぞれのMRMトランジションのマスクロマトグラムのデータが得られる。こうして得られたデータは測定データファイルにまとめられ、コンピュータに保存される。 In MRM measurement, for each target compound, MRM measurement conditions including an MRM transition that is a set of a precursor ion generated from the target compound and a product ion generated by cleavage of the precursor ion are set in advance, and the MRM The intensity of product ions is measured under measurement conditions. In many cases, the MRM transition with the highest measurement sensitivity of product ions is used as the quantitative MRM transition, and the MRM transition with the next highest measurement sensitivity of product ions is used as the confirmation MRM transition. By measuring the product ion intensity of the quantitative MRM transition and the product ion intensity of the confirmed MRM transition for the compounds separated in time in the chromatographic column, data of the mass chromatogram of each MRM transition is obtained. It is done. The data thus obtained is collected into a measurement data file and stored in a computer.
　分析者は、コンピュータに保存された測定データファイル中のデータを確認し、定量MRMトランジションのマスクロマトグラムのピーク面積（あるいはピーク高さ）を予め標品等のMRM測定により得られた検量線と比較することにより目的化合物を定量し、また、定量MRMトランジションのマスクロマトグラムのピーク面積（あるいはピーク高さ）と確認MRMトランジションのマスクロマトグラムのピーク面積（あるいはピーク高さ）の比を、予め標品等のMRM測定により得られた比と比較することにより、マスクロマトグラムのピークが目的化合物のものであることを確認（同定）する（例えば特許文献１）。各目的化合物の定量及び同定を終えると、分析者はその結果を測定データファイルに追記してコンピュータに保存する。 The analyst confirms the data in the measurement data file stored in the computer, and determines the peak area (or peak height) of the mass chromatogram of the quantitative MRM transition from the calibration curve obtained in advance by MRM measurement of the standard etc. The target compound is quantified by comparison, and the ratio of the peak area (or peak height) of the mass chromatogram of the quantitative MRM transition to the peak area (or peak height) of the mass chromatogram of the confirmed MRM transition is determined in advance. It is confirmed (identified) that the peak of the mass chromatogram is that of the target compound by comparing with the ratio obtained by MRM measurement of a sample or the like (for example, Patent Document 1). When the quantification and identification of each target compound are completed, the analyst adds the result to the measurement data file and saves it in the computer.
特開2017-020877号公報Japanese Unexamined Patent Publication No. 2017-020877
　食品等の試料に含まれる農薬等の目的化合物の分析では、1つの試料について数百種類の目的化合物を分析（多成分一斉分析）することがある。また、多くの場合、オートサンプラに複数の試料（例えば100個）をセットしておき、それらを順次、MRM測定してデータを収集する。こうして得られるMRM測定のデータ数は試料数と目的化合物の積となるため、数万ものMRM測定データを含む測定データファイルが保存されることになる。ある一人の分析者がこの測定データファイルを開いて各試料について目的化合物毎に定量や同定の作業を行っている間、その測定データファイルはロック状態となり、他の分析者は該測定データファイル内のデータの解析を行うことができない。そのため、膨大な量のデータを一人の分析者が解析しなければならず、分析者の負担が大きく、また解析の効率も悪いという問題があった。 In the analysis of target compounds such as agricultural chemicals contained in food samples, hundreds of types of target compounds may be analyzed (multi-component simultaneous analysis) for one sample. In many cases, a plurality of samples (for example, 100) are set in the autosampler, and MRM measurement is sequentially performed on them to collect data. Since the number of MRM measurement data obtained in this way is the product of the number of samples and the target compound, a measurement data file containing tens of thousands of MRM measurement data is stored. While one analyst opens this measurement data file and performs the quantification and identification work for each target compound for each sample, the measurement data file is locked, and other analysts are in the measurement data file. Analysis of data cannot be performed. For this reason, there is a problem that one analyst has to analyze an enormous amount of data, and the burden on the analyst is large and the efficiency of the analysis is poor.
　ここではクロマトグラフ質量分析装置により取得したデータを解析する場合を例に挙げたが、他の分析装置で取得したデータを解析する際にも上記同様の問題があった。 Here, a case where data acquired by a chromatograph mass spectrometer is analyzed is taken as an example, but there is a problem similar to the above when analyzing data acquired by another analyzer.
　本発明が解決しようとする課題は、複数の試料に含まれる複数の目的化合物を分析装置で測定して得たデータの解析に係る分析者の負担を軽減するとともに解析の効率を高めることができる測定データファイル処理装置及び測定データファイル処理用プログラムを提供することである。 The problem to be solved by the present invention is to reduce the burden on the analyst involved in the analysis of data obtained by measuring a plurality of target compounds contained in a plurality of samples with an analyzer and increase the efficiency of the analysis. A measurement data file processing apparatus and a measurement data file processing program are provided.
　上記課題を解決するために成された本発明に係る測定データファイル処理装置は、
　a) 複数の試料のそれぞれに含まれる複数種類の目的化合物を分析装置で測定することにより得られた、それぞれが1試料に含まれる1種類の目的化合物を測定したデータである複数の単測定データを収納する測定データファイルが保存された記憶部と、
　b) 前記複数の単測定データを、それぞれが1乃至複数の単測定データからなる複数の単測定データ群に分類する形態を使用者に入力させる分類形態入力受付部と、
　c) 前記分類の形態に基づいて、前記複数の単測定データを複数の単測定データ群に分類し、前記複数の単測定データ群のそれぞれに対して、当該単測定データ群に含まれる単測定データを収納した部分測定データファイルを作成する部分測定データファイル作成部と、
　d) 使用者による指示に基づき、複数の前記部分測定データファイルを統合して統合測定データファイルを作成する統合測定データファイル作成部と
　を備えることを特徴とする。 A measurement data file processing apparatus according to the present invention, which has been made to solve the above problems,
a) A plurality of single measurement data obtained by measuring a plurality of types of target compounds contained in each of a plurality of samples with an analyzer, each of which is data obtained by measuring one type of target compound contained in one sample. A storage unit storing measurement data files for storing
b) a classification form input receiving unit for allowing a user to input a form for classifying the plurality of single measurement data into a plurality of single measurement data groups each consisting of one to a plurality of single measurement data;
c) classifying the plurality of single measurement data into a plurality of single measurement data groups based on the classification form, and for each of the plurality of single measurement data groups, single measurement included in the single measurement data group A partial measurement data file creation unit for creating a partial measurement data file containing data;
d) An integrated measurement data file creation unit that creates an integrated measurement data file by integrating a plurality of the partial measurement data files based on an instruction from a user.
　本発明に係る測定データファイル処理装置は、複数の試料のそれぞれに含まれる複数種類の目的化合物を分析装置で測定することにより得られた複数の単測定データを収納する測定データファイルを処理する装置である。上記の通り、単測定データとは、1試料に含まれる1種類の目的化合物のデータである。例えば、1試料に含まれる100種類の目的化合物を測定した結果からは100個の単測定データが得られ、100試料のそれぞれに含まれる100種類の目的化合物からは10,000個の単測定データが得られる。前記単測定データ群は、1乃至複数の単測定データの集合である。 The measurement data file processing apparatus according to the present invention is an apparatus for processing a measurement data file containing a plurality of single measurement data obtained by measuring a plurality of types of target compounds contained in each of a plurality of samples with an analyzer. It is. As described above, the single measurement data is data of one type of target compound contained in one sample. For example, 100 single measurement data are obtained from the measurement results of 100 types of target compounds contained in one sample, and 10,000 single measurement data are obtained from 100 types of target compounds contained in each of 100 samples. It is done. The single measurement data group is a set of one to a plurality of single measurement data.
　本発明に係る測定データ処理装置では、まず、分類形態入力受付部が、複数の単測定データをどのように分類するかを使用者に入力させる。分類の形態の入力方法として、最も単純には使用者に複数の単測定データを分類する数（作成する部分測定データファイルの数）を入力させ、該複数の単測定データをその分類数で均等に分けるという方法を採ることができる。また、試料名又は目的化合物名を一覧表示し、使用者に試料単位あるいは目的化合物単位で複数の単測定データを分類させるという方法を採ることもできる。使用者により分類の形態が入力されると、部分測定データファイル作成部は、入力された形態で複数の単測定データを分類し、それぞれに対応する部分測定データファイルを作成する。こうして、1つの測定データファイルから複数の部分測定データファイルが作成され、これらをそれぞれを別の分析者が解析することが可能になる。分析者がそれぞれの部分測定データファイルを解析した後、使用者がそれらの統合を指示すると、統合測定データファイル作成部によりそれらが統合され、1つの統合測定データファイルが作成される。このように、本発明に係る測定データ処理装置では、1つの測定データファイルから複数の部分測定データファイルが作成されるため、複数人による同時解析が可能であり、分析者の負担が軽減され、また解析効率も高くなる。 In the measurement data processing apparatus according to the present invention, first, the classification form input receiving unit causes the user to input how to classify a plurality of single measurement data. As an input method of classification, the simplest way is to let the user input the number to classify a plurality of single measurement data (number of partial measurement data files to be created) and equalize the plurality of single measurement data by the number of classifications You can take the method of dividing into Further, a method of displaying a list of sample names or target compound names and allowing a user to classify a plurality of single measurement data by sample unit or target compound unit may be employed. When a classification form is input by the user, the partial measurement data file creation unit classifies a plurality of single measurement data in the input form and creates a partial measurement data file corresponding to each. In this way, a plurality of partial measurement data files are created from one measurement data file, and each of them can be analyzed by another analyst. After the analyst analyzes each partial measurement data file, when the user gives an instruction to integrate them, the integrated measurement data file creation unit integrates them to create one integrated measurement data file. Thus, in the measurement data processing apparatus according to the present invention, since a plurality of partial measurement data files are created from one measurement data file, simultaneous analysis by multiple people is possible, reducing the burden on the analyst, Also, the analysis efficiency is increased.
　本発明に係る測定データ処理装置では、
　前記部分測定データファイル作成部が、前記部分測定データファイルの作成時に、使用者による入力に基づき該部分測定データファイルの間に序列を付す
　ことが好ましい。この態様の測定データ処理装置では、部分測定データファイル作成部が分類後の単測定データ群を収納した部分測定データファイルを作成する際の不具合によって複数の部分測定データファイルの統合時に単測定データが重複する等の事態が生じた場合に、部分測定データファイル間の序列に基づきいずれか一方の部分測定データファイルに収納された単測定データを採用する等の処理を行うことができる。なお、使用者による入力は、序列の順序そのものの入力であってもよく、別の情報の入力（例えば解析難度等）をそのまま序列として用いるものであってもよい。 In the measurement data processing apparatus according to the present invention,
It is preferable that the partial measurement data file creation unit attaches a rank between the partial measurement data files based on an input by a user when the partial measurement data file is created. In the measurement data processing apparatus of this aspect, the single measurement data is generated when a plurality of partial measurement data files are integrated due to a problem when the partial measurement data file creation unit creates a partial measurement data file containing the single measurement data group after classification. When a situation such as duplication occurs, processing such as adopting single measurement data stored in one of the partial measurement data files can be performed based on the order between the partial measurement data files. Note that the input by the user may be an input of the order of the order itself, or an input of another information (for example, analysis difficulty level) may be used as it is as an order.
　本発明に係る測定データ処理装置は、
　前記記憶部に、複数の試料又は複数の目的化合物の特性と対応付けた情報である目的化合物情報を予め保存しておき、
　前記分類形態入力受付部は、前記目的化合物情報を使用者に提示して前記複数の単測定データを分類する形態を使用者に入力させる
　ように構成することが好ましい。前記特性としては、試料あるいは目的化合物のカテゴリーや解析難度等を用いることができる。これにより、同一のカテゴリーに属する試料あるいは目的化合物の単測定データを1つの部分測定データファイルに集約したり、解析の難度に応じて複数の単測定データ群に分類し、それらを収納した部分測定データファイルを分析者の熟練度に合わせて振り分けて解析させることができる。 The measurement data processing apparatus according to the present invention is
The storage unit stores in advance target compound information that is information associated with characteristics of a plurality of samples or a plurality of target compounds,
The classification form input receiving unit is preferably configured to present the target compound information to the user and allow the user to input a form for classifying the plurality of single measurement data. As the characteristics, a category of a sample or a target compound, an analysis difficulty level, or the like can be used. As a result, single measurement data of samples or target compounds belonging to the same category can be aggregated into one partial measurement data file, or divided into multiple single measurement data groups according to analysis difficulty, and partial measurement containing these Data files can be sorted and analyzed according to the skill level of analysts.
　また、本発明に係る測定データ処理装置では、
　前記部分測定データファイル作成部が、前記複数の部分測定データファイルの作成時に、前記測定データファイルを参照専用のファイルとする
　ことができる。この態様の測定データ処理装置では、分析者が測定データファイルに記載された単測定データを誤って消去したり上書きしたりするのを未然に防ぐことができる。 In the measurement data processing apparatus according to the present invention,
The partial measurement data file creation unit may make the measurement data file a reference-only file when creating the plurality of partial measurement data files. In the measurement data processing apparatus of this aspect, it is possible to prevent the analyst from accidentally deleting or overwriting the single measurement data described in the measurement data file.
　あるいは、本発明に係る測定データ処理装置では、
　前記部分測定データファイル作成部が、前記測定データファイルを前記複数の部分測定データファイルのうちの1つとする
　こともできる。この態様では、例えば分析責任者が測定データファイルを解析に使用し、他の分析者による解析結果を統合することができる。 Alternatively, in the measurement data processing device according to the present invention,
The partial measurement data file creation unit may set the measurement data file as one of the plurality of partial measurement data files. In this aspect, for example, the person in charge of analysis can use the measurement data file for analysis, and integrate the analysis results of other analysts.
　また、上記課題を解決するために成された本発明に係る測定データファイル処理用プログラムは、
　複数の試料のそれぞれに含まれる複数種類の目的化合物を分析装置で測定することにより得られた、それぞれが1試料に含まれる1種類の目的化合物を測定したデータである複数の単測定データを収納する測定データファイルが保存された記憶部にアクセス可能なコンピュータを、
　a) 前記複数の単測定データを、1乃至複数の単測定データからなる複数の単測定データ群に分類する形態を使用者に入力させる分類形態入力受付部と、
　b) 前記分類の形態に基づいて、前記複数の単測定データを複数の単測定データ群に分類し、前記複数の単測定データ群のそれぞれについて、当該単測定データ群に含まれる単測定データを収納した部分測定データファイルを作成する部分測定データファイル作成部と、
　c) 使用者による指示に基づき、複数の前記部分測定データファイルを統合して統合測定データファイルを作成する統合測定データファイル作成部
　として動作させることを特徴とする。 Further, a measurement data file processing program according to the present invention, which has been made to solve the above problems,
Accommodates multiple single measurement data, each of which is obtained by measuring multiple types of target compounds contained in multiple samples with an analyzer, each of which is a measurement of one type of target compound contained in one sample. A computer that can access the storage unit that stores the measurement data file
a) a classification form input receiving unit for allowing a user to input a form for classifying the plurality of single measurement data into a plurality of single measurement data groups including one to a plurality of single measurement data;
b) classifying the plurality of single measurement data into a plurality of single measurement data groups based on the classification form, and for each of the plurality of single measurement data groups, single measurement data included in the single measurement data group; A partial measurement data file creation section for creating a stored partial measurement data file;
c) It is characterized by operating as an integrated measurement data file creation unit for creating an integrated measurement data file by integrating a plurality of the partial measurement data files based on an instruction from a user.
　本発明に係る測定データ処理装置や測定データ処理プログラムを用いることにより、複数の試料に含まれる複数の目的化合物を分析装置で測定して得たデータの解析に係る分析者の負担を軽減するとともに解析の効率を高めることができる。 By using the measurement data processing apparatus and the measurement data processing program according to the present invention, the burden on the analyst involved in analyzing the data obtained by measuring a plurality of target compounds contained in a plurality of samples with the analyzer is reduced. Analysis efficiency can be increased.
本発明に係る測定データファイル処理装置を備えた液体クロマトグラフ質量分析システムの要部構成図。The principal part block diagram of the liquid chromatograph mass spectrometry system provided with the measurement data file processing apparatus which concerns on this invention. 本実施例の測定データファイル処理装置において用いられる試料テーブルの一例。An example of the sample table used in the measurement data file processing apparatus of a present Example. 本実施例の測定データファイル処理装置において用いられる化合物テーブルの一例。An example of the compound table used in the measurement data file processing apparatus of a present Example. 本実施例の測定データファイル処理装置において処理する測定データファイルに収納されたデータ（複数の単測定データ）の一例。An example of the data (multiple single measurement data) accommodated in the measurement data file processed in the measurement data file processing apparatus of a present Example. 本実施例の測定データファイル処理装置において測定データファイルを処理する手順を説明刷るフローチャート。The flowchart which prints out the procedure which processes a measurement data file in the measurement data file processing apparatus of a present Example. 本実施例において分類形態入力受付部により表示される画面の一例。An example of the screen displayed by the classification form input reception part in a present Example. 本実施例において統合測定データ作成部により作成される統合測定データファイルに収納されたデータについて説明する図。The figure explaining the data accommodated in the integrated measurement data file produced by the integrated measurement data creation part in a present Example.
　本発明に係る測定データ処理装置及び測定データ処理プログラムの一実施例について、以下、図面を参照して説明する。本実施例の測定データ処理装置及び測定データ処理プログラムは、液体クロマトグラフ質量分析装置を用いた測定により取得したデータを収納した測定データファイルを処理するものである。 Embodiments of a measurement data processing apparatus and a measurement data processing program according to the present invention will be described below with reference to the drawings. The measurement data processing apparatus and the measurement data processing program of the present embodiment process a measurement data file containing data acquired by measurement using a liquid chromatograph mass spectrometer.
　本実施例において測定に用いられる液体クロマトグラフ質量分析装置は、大別して、液体クロマトグラフ部１、質量分析部２、及びそれらの動作を制御する制御部４から構成されており、制御部４が本実施例の測定データ処理装置に相当する。本実施例では、液体クロマトグラフ質量分析装置と測定データファイル処理装置を一体化した液体クロマトグラフ質量分析システムとして構成し、測定データファイル処理装置が液体クロマトグラフ質量装置の測定等の動作を制御する機能も併せ持つ構成としているが、これは本発明に必須の要件ではなく、液体クロマトグラフ質量分析装置と別体で測定データ処理装置を構成することもできる。 The liquid chromatograph mass spectrometer used for measurement in the present embodiment is roughly composed of a liquid chromatograph unit 1, a mass analyzer 2, and a control unit 4 that controls the operation thereof. This corresponds to the measurement data processing apparatus of this embodiment. In the present embodiment, a liquid chromatograph mass spectrometry system in which a liquid chromatograph mass spectrometer and a measurement data file processing device are integrated is configured, and the measurement data file processing device controls operations such as measurement of the liquid chromatograph mass device. Although it has a configuration that also has a function, this is not an essential requirement for the present invention, and the measurement data processing device can also be configured separately from the liquid chromatograph mass spectrometer.
　液体クロマトグラフ部１は、移動相が貯留された移動相容器１０と、移動相を吸引して一定流量で送給するポンプ１１と、移動相中に所定量の試料液を注入するインジェクタ１２と、試料液に含まれる各種化合物を時間方向に分離するカラム１３とを備えている。また、液体クロマトグラフ部１には、インジェクタ１２に複数の液体試料を所定の順番及びタイミングで1つずつ導入するオートサンプラ１４が接続されている。 The liquid chromatograph unit 1 includes a mobile phase container 10 in which a mobile phase is stored, a pump 11 that sucks the mobile phase and feeds it at a constant flow rate, and an injector 12 that injects a predetermined amount of sample liquid into the mobile phase. And a column 13 for separating various compounds contained in the sample solution in the time direction. The liquid chromatograph unit 1 is connected to an autosampler 14 that introduces a plurality of liquid samples into the injector 12 one by one in a predetermined order and timing.
　質量分析部２は、略大気圧であるイオン化室２０と真空ポンプ（図示なし）により真空排気された高真空の分析室２３との間に、段階的に真空度が高められた第１中間真空室２１と第２中間真空室２２を備えた多段差動排気系の構成を有している。イオン化室２０には、試料溶液に電荷を付与しながら噴霧するエレクトロスプレイイオン化（ESI: ElectroSpray Ionization）プローブ２０１が設置されている。イオン化室２０と第１中間真空室２１との間は細径の加熱キャピラリ２０２を通して連通している。第１中間真空室２１と第２中間真空室２２との間は頂部に小孔を有するスキマー２１２で隔てられ、第１中間真空室２１と第２中間真空室２２にはそれぞれ、イオンを収束させつつ後段へ輸送するための第１イオンガイド２１１、第２イオンガイド２２１が設置されている。分析室２３には、多重極イオンガイド（q2）２３３が内部に設置されたコリジョンセル２３２を挟み、その前段側にはイオンを質量電荷比に応じて分離する前段四重極マスフィルタ（Q1）２３１が設置されており、後段側には、同じくイオンを質量電荷比に応じて分離する後段四重極マスフィルタ（Q3）２３４及びイオン検出器２３５が設置されている。コリジョンセル２３２の内部には、測定条件に合わせてアルゴン、窒素ガスなどの衝突誘起解離（CID: Collision-induced dissociation）ガスが適宜に供給される。 The mass analysis unit 2 includes a first intermediate vacuum whose degree of vacuum is increased stepwise between the ionization chamber 20 at approximately atmospheric pressure and the high-vacuum analysis chamber 23 evacuated by a vacuum pump (not shown). A multi-stage differential exhaust system having a chamber 21 and a second intermediate vacuum chamber 22 is provided. The ionization chamber 20 is provided with an electrospray ionization (ESI) probe 201 that sprays while applying a charge to the sample solution. The ionization chamber 20 and the first intermediate vacuum chamber 21 communicate with each other through a small heating capillary 202. The first intermediate vacuum chamber 21 and the second intermediate vacuum chamber 22 are separated by a skimmer 212 having a small hole at the top, and ions are focused in the first intermediate vacuum chamber 21 and the second intermediate vacuum chamber 22, respectively. However, a first ion guide 211 and a second ion guide 221 are provided for transporting to the subsequent stage. The analysis chamber 23 sandwiches a collision cell 232 in which a multipole ion guide (q2) 233 is installed, and a front quadrupole mass filter (Q1) that separates ions according to the mass-to-charge ratio on the front side. 231 is installed, and on the rear stage side, a rear-stage quadrupole mass filter (Q3) 234 and an ion detector 235 that similarly separate ions according to the mass-to-charge ratio are installed. A collision-induced dissociation (CID) gas such as argon or nitrogen gas is appropriately supplied into the collision cell 232 in accordance with the measurement conditions.
　質量分析部２では、選択イオンモニタリング（SIM: Selected Ion Monitoring）測定、MS/MSスキャン測定（プロダクトイオンスキャン測定）、多重反応モニタリング（MRM: Multiple Reaction Monitoring）測定等を行うことができる。SIM測定では、前段四重極マスフィルタ（Q1）２３１ではイオンを選別せず（マスフィルタとして機能させず）、後段四重極マスフィルタ（Q3）２３４を通過させるイオンの質量電荷比を固定してイオンを検出する。 The mass spectrometric section 2 can perform selected ion monitoring (SIM: Selected Ion Monitoring) measurement, MS / MS scan measurement (product ion scan measurement), multiple reaction monitoring (MRM: Multiple Reaction Monitoring) measurement, and the like. In SIM measurement, ions are not sorted by the front quadrupole mass filter (Q1) 231 (not functioning as a mass filter), and the mass-to-charge ratio of ions passing through the rear quadrupole mass filter (Q3) 234 is fixed. To detect ions.
　一方、MS/MSスキャン測定及びMRM測定では、前段四重極マスフィルタ（Q1）２３１及び後段四重極マスフィルタ（Q3）２３４の両方をマスフィルタとして機能させる。前段四重極マスフィルタ（Q1）２３１ではプリカーサイオンとして設定された質量電荷比のイオンのみを通過させる。また、コリジョンセル２３２の内部にCIDガスを供給し、プリカーサイオンを開裂させてプロダクトイオンを生成する。MS/MSスキャン測定では後段四重極マスフィルタ（Q3）２３４を通過させるイオンの質量電荷比を走査しつつ、MRM測定では後段四重極マスフィルタ（Q3）２３４を通過させるイオンの質量電荷比を固定して、プロダクトイオンを検出する。 On the other hand, in the MS / MS scan measurement and the MRM measurement, both the front quadrupole mass filter (Q1) 231 and the rear quadrupole mass filter (Q3) 234 are caused to function as mass filters. In the front quadrupole mass filter (Q1) 231, only ions having a mass-to-charge ratio set as a precursor ion are allowed to pass through. Further, CID gas is supplied into the collision cell 232, and precursor ions are cleaved to generate product ions. In MS / MS scan measurement, the mass-to-charge ratio of ions passing through the latter quadrupole mass filter (Q3) 234 is scanned, while in MRM measurement, the mass-to-charge ratio of ions passing through the latter quadrupole mass filter (Q3) 234 To detect product ions.
　制御部４は、記憶部４１を有するとともに、機能ブロックとして、分類形態入力受付部４２１、部分測定データファイル作成部４２２、及び統合測定データファイル作成部４２３を備えている。制御部４の実体はパーソナルコンピュータであり、該コンピュータに予めインストールされた測定データファイル処理用プログラム４２を実行することによりパーソナルコンピュータのＣＰＵが上記各部として機能する。また、制御部４には、入力部６、表示部７が接続されている。記憶部４１には、試料テーブル４１１と化合物テーブル４１２が保存されており、また測定データファイルを保存するための測定データファイル記憶領域４１３が設けられている。 The control unit 4 includes a storage unit 41 and includes a classification form input reception unit 421, a partial measurement data file creation unit 422, and an integrated measurement data file creation unit 423 as functional blocks. The entity of the control unit 4 is a personal computer, and the CPU of the personal computer functions as each of the above units by executing the measurement data file processing program 42 installed in advance in the computer. An input unit 6 and a display unit 7 are connected to the control unit 4. In the storage unit 41, a sample table 411 and a compound table 412 are stored, and a measurement data file storage area 413 for storing a measurement data file is provided.
　試料テーブル４１１は、図２に示すように、試料毎に、試料名、試料の属するカテゴリー、及び試料の解析難度等の情報を対応付けたものである。化合物テーブル４１２は、図３に示すように、化合物毎に、化合物名、化合物の属するカテゴリー、化合物の解析難度、及び測定条件（保持時間、当該化合物の定量MRMトランジション及び確認MRMトランジションなど）等の情報を対応付けたものである。測定データファイル記憶領域４１３には、図４に示すように、複数の試料（本実施例では100個）に含まれる複数種類（本実施例では300種類）の目的化合物を測定したデータを、試料を一軸、目的化合物を別の一軸とする二次元テーブルとして収納した測定データファイルが保存されている。なお、1試料に含まれる1化合物を測定したデータが前記単測定データに対応しており、図４に示すデータは30,000個の単測定データを含んでいる。 As shown in FIG. 2, the sample table 411 associates information such as the sample name, the category to which the sample belongs, and the analysis difficulty level of the sample for each sample. As shown in FIG. 3, the compound table 412 includes, for each compound, the compound name, the category to which the compound belongs, the analysis difficulty level of the compound, measurement conditions (retention time, quantitative MRM transition and confirmation MRM transition of the compound, etc.), etc. Information is associated. In the measurement data file storage area 413, as shown in FIG. 4, data obtained by measuring a plurality of types (300 in this example) of target compounds contained in a plurality of samples (100 in this example) Is stored as a two-dimensional table with the target compound as one axis and the target compound as another axis. Note that data obtained by measuring one compound contained in one sample corresponds to the single measurement data, and the data shown in FIG. 4 includes 30,000 single measurement data.
　次に、図５のフローチャートを参照し、本実施例の測定データファイル処理装置の動作を説明する。 Next, the operation of the measurement data file processing apparatus of this embodiment will be described with reference to the flowchart of FIG.
　使用者が測定データファイル処理用プログラムを起動する等して、測定データファイルの処理の開始を指示すると、分類形態入力受付部４２１は、まず、記憶部４１に保存されている測定データファイルの中から処理を行う対象のものを使用者に選択させる（ステップＳ１）。続いて、分類形態入力受付部４２１は、表示部７の画面に図６に示すような分類形態入力画面を表示する（ステップＳ２）。この画面には、「試料テーブルにより分類」、「化合物テーブルにより分類」、「試料単位で均等に分類」、及び「化合物単位で均等に分類」という4種類の分類形態が表示されており、使用者による分類形態の入力を受け付ける。「試料テーブルにより分類」あるいは「化合物テーブルにより分類」を使用者が選択入力すると、試料テーブル４１１（図２参照）あるいは化合物テーブル４１２（図３参照）を画面に表示し、該テーブル上での使用者による分類の入力を受け付ける。「試料単位で均等に分類」あるいは「化合物単位で均等に分類」を使用者が選択入力すると、次に分類数の入力画面を表示し、使用者による分類数の入力を受け付ける。そして、上記30,000個の単測定データを入力された数に分類する。この場合には、単測定データの並び順に（つまり図４の左又は上から順に）単測定データを複数に分類する。例えば試料単位で10個に分類する場合、試料Aから順に、10個の試料毎に単測定データ群（10個の試料、300種類の目的化合物に対応する3,000個の単測定データからなる単測定データ群）を作成し、それぞれに対応した部分測定データファイルを作成する。 When the user starts the measurement data file processing program by starting the measurement data file processing program or the like, the classification form input reception unit 421 first stores the measurement data file stored in the storage unit 41. The user selects a target to be processed (step S1). Subsequently, the classification form input receiving unit 421 displays a classification form input screen as shown in FIG. 6 on the screen of the display unit 7 (step S2). This screen displays four types of classification: “Classify by sample table”, “Classify by compound table”, “Classify evenly by sample”, and “Classify equally by compound”. The classification type input by the person is accepted. When the user selects and inputs “sort by sample table” or “sort by compound table”, the sample table 411 (see FIG. 2) or the compound table 412 (see FIG. 3) is displayed on the screen and used on the table. The classification input by the person is accepted. When the user selects and inputs “equally classify by sample unit” or “classify evenly by compound unit”, an input screen for the number of classifications is then displayed, and the user inputs the number of classifications. Then, the 30,000 pieces of single measurement data are classified into the input numbers. In this case, the single measurement data is classified into a plurality of pieces in the order of the single measurement data (that is, from the left or the top in FIG. 4). For example, when classifying into 10 samples by sample unit, in order from sample A, a single measurement data group (10 samples, 3,000 single measurement data corresponding to 300 types of target compounds) for each 10 samples Data group) and corresponding partial measurement data files are created.
　以下、使用者が「化合物テーブルにより分類」を選択した場合を例に以降の処理を説明する。上述のとおり、この場合には図４に示す化合物テーブルが画面に表示される。使用者は化合物テーブルの各項目（化合物名、カテゴリー、難度等）について化合物テーブルのリストを並び替えることができる。例えば、難度（解析の難度）順に化合物テーブルのリストを並び替えて、解析難度が高い順に300種類の化合物を複数（本実施例では10個）に分類することができる。 Hereafter, the following processing will be described by taking as an example the case where the user selects “classify by compound table”. As described above, in this case, the compound table shown in FIG. 4 is displayed on the screen. The user can rearrange the list of compound tables for each item (compound name, category, difficulty level, etc.) of the compound table. For example, the list of compound tables can be rearranged in order of difficulty (analysis difficulty), and 300 types of compounds can be classified into a plurality (in this embodiment, 10) in descending order of analysis difficulty.
　使用者により分類の形態が入力されると（ステップＳ３）、部分測定データファイル作成部４２２は、測定データファイルに収納されている複数の単測定データ（図５参照）を該分類の形態に従って複数に分類し、それぞれに対応した部分測定データファイルを作成する（ステップＳ４）。本実施例では、化合物データの解析難度が高い順（あるいは低い順）に化合物単位で30,000個の単測定データが10個の単測定データ群に分類され、それぞれに対応した（即ち計10個の）部分測定データファイルが作成される。また、解析難度が高い順に10個の部分測定データファイル間の序列が付される（ステップＳ５）。部分測定データファイルの序列をどのようにつけるかを使用者が指定することもできる。さらに、測定データファイルが参照専用（上書き不可）に設定される。部分測定データファイルには、単測定データ群に、各単測定データの解析結果を記載する欄（定量値の入力欄、化合物の同定結果記載欄等）を追加したデータが収納される。こうして作成された10個の部分測定データファイルは、それぞれ分析者による解析に供され、各分析者により各試料に含まれる各化合物の同定及び定量が行われ、解析結果記載欄にその結果（定量値、同定結果）が記載される（ステップＳ６）。 When the classification form is input by the user (step S3), the partial measurement data file creation unit 422 selects a plurality of single measurement data (see FIG. 5) stored in the measurement data file according to the classification form. And a partial measurement data file corresponding to each is created (step S4). In this example, 30,000 single measurement data in a compound unit are classified into 10 single measurement data groups in descending order of analysis difficulty of compound data (or in ascending order). ) A partial measurement data file is created. Further, the ranks of the 10 partial measurement data files are assigned in descending order of analysis difficulty (step S5). The user can also specify how to rank the partial measurement data file. In addition, the measurement data file is set for reference only (not overwritten). In the partial measurement data file, data obtained by adding columns for describing the analysis result of each single measurement data (quantitative value input column, compound identification result description column, etc.) to the single measurement data group is stored. The 10 partial measurement data files created in this way are each subjected to analysis by an analyst, and each analyst identifies and quantifies each compound contained in each sample, and the result (quantitative) is displayed in the analysis result description column. Value, identification result) are described (step S6).
　分析者による単測定データ群の解析後、使用者が入力部６を介して部分測定データファイルの統合を指示すると、統合測定データファイル作成部４２３は10個の部分測定データファイルに収納された単測定データ群及び解析結果を統合して統合測定データファイルを作成する（ステップＳ７）。ここで作成される統合データファイルは、図４に示した測定データに解析結果記載欄が追加されたものである。 After the analysis of the single measurement data group by the analyst, when the user instructs the integration of the partial measurement data files via the input unit 6, the integrated measurement data file creation unit 423 has the single measurement data files stored in the ten partial measurement data files. The measurement data group and the analysis result are integrated to create an integrated measurement data file (step S7). The integrated data file created here is obtained by adding an analysis result description column to the measurement data shown in FIG.
　統合測定データファイル作成部４２３は、作成した統合測定データファイルに含まれている単測定データ及び解析結果の試料名及び化合物名を、測定データファイル（即ち元の単測定データ）の試料名及び化合物名と照合し、単測定データに重複あるいは欠落がないかを確認する。単測定データが重複する場合には、序列が高い部分測定データファイルに収納されている単測定データ及び解析結果を採用して序列が低い部分測定データファイルの単測定データ及び解析結果を破棄する。通常、熟練度が高い分析者が難度が高い化合物の単測定データ群を解析するため、これにより熟練度が高い分析者による解析結果が優先される。一方、単測定データが欠落している場合には、測定データファイルから単測定データを復元するとともに、当該単測定データについて解析結果が未入力である旨を表示部７に表示する。 The integrated measurement data file creation unit 423 uses the sample name and compound name of the single measurement data and analysis results included in the created integrated measurement data file as the sample name and compound of the measurement data file (ie, the original single measurement data). Check whether there is any duplication or omission in single measurement data. When the single measurement data overlaps, the single measurement data and analysis results stored in the partial measurement data file with high rank are adopted, and the single measurement data and analysis results of the partial measurement data file with low rank are discarded. Usually, an analyst with a high degree of skill analyzes a single measurement data group of a compound with a high degree of difficulty. Therefore, the analysis result by an analyst with a high degree of skill is given priority. On the other hand, when the single measurement data is missing, the single measurement data is restored from the measurement data file and the display unit 7 displays that no analysis result has been input for the single measurement data.
　このように、本実施例の測定データファイル処理装置や測定データファイル処理用プログラムを用いると、1つの測定データファイルから複数の部分分析デーファイルが作成され、これらをそれぞれを別の分析者が解析することが可能になる。分析者がそれぞれの部分測定データファイルを解析した後、使用者がそれらの統合を指示すると、統合測定データファイル作成部４２３によりそれらが統合され、1つの統合測定データファイルが作成される。このように、本実施例では、1つの測定データファイルから複数の部分測定データファイルが作成されるため、複数人による同時解析が可能であり、分析者の負担が軽減され、また解析効率も高くなる。 As described above, when the measurement data file processing apparatus and the measurement data file processing program of this embodiment are used, a plurality of partial analysis data files are created from one measurement data file, and each of them is analyzed by another analyst. It becomes possible to do. After the analyst analyzes each partial measurement data file, when the user instructs to integrate them, the integrated measurement data file creation unit 423 integrates them to create one integrated measurement data file. In this way, in this embodiment, since a plurality of partial measurement data files are created from one measurement data file, simultaneous analysis by multiple persons is possible, the burden on the analyst is reduced, and analysis efficiency is high. Become.
　また、本実施例の測定データ処理装置や測定データファイル処理用プログラムでは、分類形態入力受付部４２１に試料テーブルや化合物テーブルを表示させ、使用者が試料や化合物の解析難度やカテゴリー等に基づき複数の単測定データを分類することが可能であるため、試料又は化合物の種類や解析の難度に応じて複数の単測定データ群に分類し、それらを収納した部分測定データファイルを分析者の熟練度に応じて振り分けて解析させることができる。 In the measurement data processing apparatus and the measurement data file processing program of the present embodiment, the sample form and compound table are displayed on the classification form input receiving unit 421, and the user can select a plurality of samples based on the analysis difficulty or category of the sample or compound. Since it is possible to classify single measurement data, it is classified into multiple single measurement data groups according to the type of sample or compound and the difficulty of analysis, and the partial measurement data file containing them is analyzed Depending on the situation, it can be sorted and analyzed.
　上記実施例は一例であって、本発明の趣旨に沿って適宜に変更することができる。例えば、上記実施例では、部分測定データファイル作成部４２２が、使用者により入力された形態に基づき複数の単測定データ群に分類し、それぞれに対応する部分測定データファイルを作成して序列を付すとともに、測定データファイルを参照専用に設定する構成とした。これに代えて、例えば、部分測定データファイル作成部４２２が、測定データファイルに解析結果入力欄を付したものを最も高い序列が付された単測定データ群に対応する部分測定データファイルとする構成を採ることもできる。この場合、統合測定データファイル作成部４２３は、この部分測定データファイル（測定データファイルに解析結果入力欄を付したもの）に、他の部分測定データファイルの解析結果記載欄の解析結果を反映して統合測定データファイルを作成する。また、単測定データが重複した場合の上記処理（序列が高い部分測定データファイルの単測定データを採用する処理）は測定データファイルに解析結果入力欄を付した部分測定データファイル以外の部分測定データファイルにのみ適用される。 The above embodiment is an example, and can be appropriately changed in accordance with the gist of the present invention. For example, in the above-described embodiment, the partial measurement data file creation unit 422 classifies into a plurality of single measurement data groups based on the form input by the user, creates a partial measurement data file corresponding to each group, and gives an order. At the same time, the measurement data file is set for reference only. Instead, for example, the partial measurement data file creation unit 422 sets the measurement data file with the analysis result input field as the partial measurement data file corresponding to the single measurement data group with the highest order. Can also be taken. In this case, the integrated measurement data file creation unit 423 reflects the analysis result in the analysis result description column of the other partial measurement data file in this partial measurement data file (the measurement data file with the analysis result input column). To create an integrated measurement data file. In addition, the above processing when single measurement data is duplicated (processing that adopts single measurement data of a partial measurement data file with a high rank) is partial measurement data other than the partial measurement data file with the analysis result input field attached to the measurement data file. Applies only to files.
　また、上記実施例では、部分測定データファイル作成部４２２が複数の単測定データ群に解析結果入力欄を追加して部分測定データファイルを作成したが、複数の単測定データ群と別に解析結果記載欄のみからなるデータを作成し、これを単測定データ群に対応付けるようにしてもよい。この場合は、複数の単測定データ群は参照専用のデータとして（つまり上書き不可のデータとして）設定すればよい。 In the above embodiment, the partial measurement data file creation unit 422 creates the partial measurement data file by adding the analysis result input field to the plurality of single measurement data groups. However, the analysis result is described separately from the plurality of single measurement data groups. It is also possible to create data consisting only of columns and associate this with a single measurement data group. In this case, a plurality of single measurement data groups may be set as reference-only data (that is, as data that cannot be overwritten).
　上記実施例では、液体クロマトグラフ質量分析装置を用いたMRM測定により得られたデータを収納した測定データファイルを処理する場合について説明したが、他の測定（SIM測定やプロダクトイオンスキャン測定等）により取得したデータや、他の分析装置を用いた各種測定により得られたデータを収納した測定データファイルを処理する場合にも上記同様の測定データファイル処理装置や測定データファイル処理用プログラムを用いることができる。 In the above-described embodiment, the case where the measurement data file containing the data obtained by the MRM measurement using the liquid chromatograph mass spectrometer is processed has been described. However, by other measurement (SIM measurement, product ion scan measurement, etc.) The same measurement data file processing apparatus and measurement data file processing program as those described above can be used when processing measurement data files containing acquired data or data obtained by various measurements using other analyzers. it can.
１…液体クロマトグラフ部
　１０…移動相容器
　１１…ポンプ
　１２…インジェクタ
　１３…カラム
　１４…オートサンプラ
２…質量分析部
　２０…イオン化室
　　２０１…ＥＳＩプローブ
　　２０２…加熱キャピラリ
　２１…第１中間真空室
　　２１１…第１イオンガイド
　　２１２…スキマー
　２２…第２中間真空室
　　２２１…第２イオンガイド
　２３…分析室
　　２３１…前段四重極マスフィルタ
　　２３２…コリジョンセル
　　２３３…多重極イオンガイド
　　２３４…後段四重極マスフィルタ
　　２３５…イオン検出器
４…制御部
　４１…記憶部
　　４１１…試料テーブル
　　４１２…化合物テーブル
　　４１３…測定データファイル記憶領域
　４２…測定データファイル処理用プログラム
　　４２１…分類形態入力受付部
　　４２２…部分測定データファイル作成部
　　４２３…統合測定データファイル作成部
６…入力部
７…表示部 DESCRIPTION OF SYMBOLS 1 ... Liquid chromatograph part 10 ... Mobile phase container 11 ... Pump 12 ... Injector 13 ... Column 14 ... Autosampler 2 ... Mass spectrometry part 20 ... Ionization chamber 201 ... ESI probe 202 ... Heating capillary 21 ... First intermediate vacuum chamber 211 ... First ion guide 212 ... Skimmer 22 ... Second intermediate vacuum chamber 221 ... Second ion guide 23 ... Analysis chamber 231 ... Pre-stage quadrupole mass filter 232 ... Collision cell 233 ... Multipole ion guide 234 ... Post-stage quadrupole mass filter 235 ... Ion detector 4 ... Control unit 41 ... Storage unit 411 ... Sample table 412 ... Compound table 413 ... Measurement data file storage area 42 ... Measurement data file processing program 421 ... Classification form input acceptance unit 422 ... Partial measurement data file creation Part 423 ... Integrated measurement data Data file creation section 6 ... input section 7 ... display section

Claims (7)

  1. 　a) 複数の試料のそれぞれに含まれる複数種類の目的化合物を分析装置で測定することにより得られた、それぞれが1試料に含まれる1種類の目的化合物を測定したデータである複数の単測定データを収納する測定データファイルが保存された記憶部と、
    　b) 前記複数の単測定データを、それぞれが1乃至複数の単測定データからなる複数の測定データ群に分類する形態を使用者に入力させる分類形態入力受付部と、
    　c) 前記分類の形態に基づいて、前記複数の単測定データを複数の単測定データ群に分類し、前記複数の単測定データ群のそれぞれに対して、当該単測定データ群に含まれる単測定データを収納した部分測定データファイルを作成する部分測定データファイル作成部と、
    　d) 使用者による指示に基づき、複数の前記部分測定データファイルを統合して統合測定データファイルを作成する統合測定データファイル作成部と
    　を備えることを特徴とする測定データファイル処理装置。     a) A plurality of single measurement data obtained by measuring a plurality of types of target compounds contained in each of a plurality of samples with an analyzer, each of which is data obtained by measuring one type of target compound contained in one sample. A storage unit storing measurement data files for storing
    b) a classification form input receiving unit that allows a user to input a form for classifying the plurality of single measurement data into a plurality of measurement data groups each consisting of one to a plurality of single measurement data;
    c) classifying the plurality of single measurement data into a plurality of single measurement data groups based on the classification form, and for each of the plurality of single measurement data groups, single measurement included in the single measurement data group A partial measurement data file creation unit for creating a partial measurement data file containing data;
    d) A measurement data file processing apparatus comprising: an integrated measurement data file creation unit that creates a unified measurement data file by integrating a plurality of the partial measurement data files based on an instruction from a user.
  2. 　前記部分測定データファイル作成部が、前記部分測定データファイルの作成時に、使用者による入力に基づき該部分測定データファイルの間に序列を付す
    　ことを特徴とする請求項１に記載の測定データファイル処理装置。     The measurement data file processing according to claim 1, wherein the partial measurement data file creation unit attaches an rank between the partial measurement data files based on an input by a user when the partial measurement data file is created. apparatus.
  3. 　前記分類形態入力受付部が試料又は目的化合物を一覧表示し、使用者に試料単位あるいは目的化合物単位で複数の単測定データを分類させる
    　ことを特徴とする請求項１に記載の測定データファイル処理装置。     2. The measurement data file processing apparatus according to claim 1, wherein the classification form input receiving unit displays a list of samples or target compounds, and allows a user to classify a plurality of single measurement data in units of samples or target compounds. .
  4. 　前記記憶部に、複数の試料又は複数の目的化合物の特性と対応付けた情報である目的化合物情報を予め保存しておき、
    　前記分類形態入力受付部は、前記目的化合物情報を使用者に提示して前記複数の測定データを分類する形態を使用者に入力させる
    　ことを特徴とする請求項１に記載の測定データファイル処理装置。     The storage unit stores in advance target compound information that is information associated with characteristics of a plurality of samples or a plurality of target compounds,
    The measurement data file processing apparatus according to claim 1, wherein the classification form input reception unit causes the user to input a form for classifying the plurality of measurement data by presenting the target compound information to the user. .
  5. 　前記部分測定データファイル作成部が、前記複数の部分測定データファイルの作成時に、前記測定データファイルを参照専用のファイルとする
    　ことを特徴とする請求項１に記載の測定データファイル処理装置。     The measurement data file processing apparatus according to claim 1, wherein the partial measurement data file creation unit sets the measurement data file as a reference-only file when creating the plurality of partial measurement data files.
  6. 　前記部分測定データファイル作成部が、前記測定データファイルを前記複数の部分測定データファイルのうちの1つとする
    　ことを特徴とする請求項１に記載の測定データファイル処理装置。     The measurement data file processing apparatus according to claim 1, wherein the partial measurement data file creation unit sets the measurement data file as one of the plurality of partial measurement data files.
  7. 　複数の試料のそれぞれに含まれる複数種類の目的化合物を分析装置で測定することにより得られた、それぞれが1試料に含まれる1種類の目的化合物を測定したデータである複数の単測定データが収容する測定データファイルが保存された記憶部にアクセス可能なコンピュータを、
    　a) 前記複数の単測定データを、1乃至複数の単測定データからなる測定データ群に分類する形態を使用者に入力させる分類形態入力受付部と、
    　b) 前記分類の形態に基づいて、前記複数の単測定データを複数の単測定データ群に分類し、前記複数の単測定データ群のそれぞれについて、当該単測定データ群に含まれる単測定データを収納した部分測定データファイルを作成する部分測定データファイル作成部と、
    　c) 使用者による指示に基づき、複数の前記部分測定データファイルを統合して統合測定データファイルを作成する統合測定データファイル作成部と
    　として動作させることを特徴とする測定データファイル処理用プログラム。     Accommodates multiple single-measurement data obtained by measuring multiple types of target compounds contained in each of multiple samples with an analyzer, each of which is a measurement of one type of target compound contained in one sample. A computer that can access the storage unit that stores the measurement data file
    a) a classification form input receiving unit for allowing a user to input a form for classifying the plurality of single measurement data into a measurement data group including one to a plurality of single measurement data;
    b) classifying the plurality of single measurement data into a plurality of single measurement data groups based on the classification form, and for each of the plurality of single measurement data groups, single measurement data included in the single measurement data group; A partial measurement data file creation section for creating a stored partial measurement data file;
    c) A measurement data file processing program that operates as an integrated measurement data file creation unit that creates a unified measurement data file by integrating a plurality of the partial measurement data files based on an instruction from a user.
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