WO2023119427A1 - Dispositif de spectrométrie de masse de chromatographe - Google Patents

Dispositif de spectrométrie de masse de chromatographe Download PDF

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WO2023119427A1
WO2023119427A1 PCT/JP2021/047356 JP2021047356W WO2023119427A1 WO 2023119427 A1 WO2023119427 A1 WO 2023119427A1 JP 2021047356 W JP2021047356 W JP 2021047356W WO 2023119427 A1 WO2023119427 A1 WO 2023119427A1
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mass
compound
unit
ion
database
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PCT/JP2021/047356
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Japanese (ja)
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春菜 川満
和広 河村
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株式会社島津製作所
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Priority to PCT/JP2021/047356 priority Critical patent/WO2023119427A1/fr
Priority to JP2023568828A priority patent/JPWO2023119427A1/ja
Publication of WO2023119427A1 publication Critical patent/WO2023119427A1/fr

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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 a chromatograph mass spectrometer that combines a chromatograph such as a gas chromatograph, liquid chromatograph, or supercritical fluid chromatograph with a mass spectrometer.
  • GC-MS gas chromatograph-mass spectrometers
  • LC-MS liquid chromatograph-mass spectrometers
  • GC-MS gas chromatograph-mass spectrometers
  • SFC-MS supercritical fluid chromatograph-mass spectrometer
  • the measured mass spectrum at the retention time near the peak top of the chromatographic peak detected in the total ion chromatogram (TIC) and the spectral library Compare the pattern with the standard mass spectrum recorded in , and identify the compound by determining that the similarity is greater than or equal to a predetermined threshold or indicates a high value (see Patent Document 1, etc.) .
  • This method is called non-targeted analysis because the compound to be analyzed is not specified in advance.
  • Well-known spectral libraries for GC/MS include the spectral library published by the National Institute of Standards and Technology (NIST) in the United States and the Wiley Registry provided by Wiley in the United States. .
  • monitor ions quantitative ions in the case of quantitative analysis
  • m/z mass-to-charge ratio
  • retention GC/MS analysis is performed using an analysis method prepared in advance based on time (indicator) and the like, and the compound is identified from the analysis results. This technique is called targeted analysis.
  • peaks can be detected from the extracted ion chromatogram (sometimes called "mass chromatogram" in common usage) at the m/z value of the monitor ion. Therefore, even minute peaks that are buried in adjacent peaks on the TIC can be accurately and efficiently detected to identify the compound (see Non-Patent Document 1, etc.).
  • a multi-component simultaneous analysis method that searches for many types of compounds (500 to 1000 or more compounds) as target compounds while taking advantage of the high identification accuracy and efficiency of such target analysis is known as wide target analysis. It is In recent years, wide-target analysis has attracted attention as a very powerful technique in metabolomics analysis and the like.
  • the present invention has been made in view of the above problems, and its object is to reduce the burden of complicated work on the user in target analysis for a large number of compounds, and to analyze a large number of compounds at a high level.
  • An object of the present invention is to provide a chromatographic mass spectrometer capable of identifying with high accuracy.
  • One aspect of the chromatograph mass spectrometer is a measurement unit including a chromatograph unit that separates the compounds in the sample in the time direction, and a mass spectrometry unit that detects each separated compound;
  • a mass spectrum of the target compound is obtained from a standard mass spectrum and a spectrum library containing compound information including retention time or retention index, and the intensity of the mass peak observed in the mass spectrum and the mass corresponding to the mass peak an ion extraction unit for extracting monitor ions for each target compound using the charge ratio value;
  • a database creating unit for registering in a database compound information of the target compound and mass-to-charge ratio values of monitor ions extracted by the ion extracting unit;
  • a compound designation reception unit that receives designation by a user of a target compound to be analyzed among the compounds registered in the database;
  • a method creation unit that creates an analysis method for the target compound using registered information in the database;
  • a control unit that controls the operation of the measurement unit so as to perform chromatographic mass spectrometry
  • the user himself/herself can perform the analysis of the standard sample containing the target compound, or extract the appropriate monitor ion from the mass spectrum obtained for the target compound.
  • the mass-to-charge ratios of monitor ions suitable for compound identification are automatically extracted and registered in a database for analysis.
  • FIG. 1 is a schematic configuration diagram of a GC-MS system that is an embodiment of the present invention
  • FIG. 4 is a flow chart showing an example of the flow of compound identification in the GC-MS system of the present embodiment.
  • FIG. 3 is a flowchart showing an example of extraction processing of monitor ions and the like in FIG. 2;
  • FIG. FIG. 4 is an explanatory diagram of a procedure for registering a database for target analysis in the GC-MS system of the present embodiment;
  • FIG. 2 is an explanatory diagram of registered contents of a method file in the GC-MS system of the present embodiment;
  • FIG. 4 is a diagram showing an example of the relationship between mass spectra, monitor ions, and reference ions;
  • FIG. 4 is a diagram showing an example of a monitor ion extraction condition setting screen in the GC-MS system of the present embodiment;
  • FIG. 1 is a schematic configuration diagram of the GC-MS system of this embodiment.
  • This GC-MS system comprises a measurement section 1 including a GC section 1A and an MS section 1B, a control/processing section 2, an input section 3, a display section 4, and a spectrum library 5.
  • the GC unit 1A includes a sample vaporization chamber 10 for vaporizing a small amount of liquid sample, a microsyringe 11 for injecting the liquid sample into the sample vaporization chamber 10, a column 13 for separating a plurality of compounds in the sample in the time direction, and a column oven 12 for controlling the temperature of the column 13 .
  • the sample introduction part to the column 13 can be changed to one based on an appropriate method such as the headspace method.
  • the MS unit 1B has an ion source 15 that ionizes a target compound by an ionization method such as electron ionization (EI) and an ion lens that converges the generated ions in a chamber 14 that is evacuated by a vacuum pump (not shown).
  • EI electron ionization
  • a quadrupole mass filter 17 that separates ions according to the mass-to-charge ratio
  • a detection unit 18 that outputs a detection signal according to the amount of ions that have arrived, and an analog-to-digital converter that converts the detection signal into digital data.
  • ADC analog-to-digital converter
  • the control/processing unit 2 mainly has a function of controlling the operation of the measuring unit 1 and a function of processing the data obtained by the measuring unit 1.
  • the control/processing unit 2 includes, as functional blocks, a library reading unit 20, an ion extraction unit 21, a database creation unit 22, a target analysis database 23, an analysis method creation unit 24, an analysis method storage unit 25, an analysis control unit 26, A data storage unit 27 and a compound identification unit 28 are included.
  • the substance of the control/processing unit 2 is a computer such as a personal computer, and the function of each functional block can be realized by executing control/processing software pre-installed in the computer on the computer.
  • the input unit 3 is a keyboard or pointing device (such as a mouse) attached to the computer
  • the display unit 4 is a display monitor attached to the computer.
  • Spectral Library 5 is a kind of database that contains compound information for a large number of compounds. This compound information includes compound name, CAS registry number, molecular weight, molecular formula, structural formula, retention index (or retention time), and mass spectrum. As this spectral library 5, widely publicized spectral libraries such as those provided by NIST in the United States and Wiley in the United States can be used. It can be provided or created by the user himself.
  • the spectrum library 5 is stored, for example, in an external server or the like that is separate from this system, that is, not included in this system, and this system accesses this server under legitimate authority, It can also be configured to download only necessary information from the server.
  • FIG. 2 is a flow chart showing an example of the flow of compound identification.
  • FIG. 3 is a flowchart showing an example of extraction processing of monitor ions and the like in FIG.
  • FIG. 4 is an explanatory diagram of the registration procedure of the target analysis database.
  • FIG. 5 is an explanatory diagram of the registered contents of the method file.
  • FIG. 6 is a diagram showing an example of the relationship between mass spectra, monitor ions, and reference ions.
  • This target analysis database is created as follows.
  • step S1 The user first specifies the spectrum library 5 to be used for database creation through the input unit 3 (step S1). However, if only one spectrum library 5 is prepared, step S1 can be omitted.
  • the user determines the spectral library 5 from which the compound information is collected, and instructs the input unit 3 to read the compound information from the library 5 .
  • the library reading unit 20 reads compound information such as the compound name, mass spectrum, retention time (or retention index) from the spectral library 5 (step S2).
  • the spectral library 5 contains compound information about a large number of compounds, but it is possible to collectively obtain compound information about all of the compounds, or to obtain specific information selected by the user. It may also be possible to obtain compound information only for a plurality of compounds of the above, or compound information only for a compound selected according to conditions specified by the user.
  • the database creation unit 22 registers the read compound information in the target analysis database 23 (step S3).
  • FIG. 4A shows an example of the target analysis database 23 in which compound information has not yet been registered.
  • the registration items are compound name, retention index, retention time, m/z value of monitor ion, m/z value of reference ion, and mass spectrum. Furthermore, registration items such as molecular formula may be added.
  • the read compound information is input to each registration item of compound name, retention index, retention time, and mass spectrum.
  • the retention time can be calculated from the retention index. At this point the m/z values of the monitor and reference ions are unknown.
  • the ion extraction unit 21 executes a process of extracting monitor ions and reference ions from the mass spectrum registered for each compound as described above (step S4). This extraction processing will be described later in detail.
  • the database creation unit 22 registers m/z values of monitor ions and reference ions extracted for each compound in the target analysis database 23 (step S5).
  • the process of step S5 is executed, the m/z values of the extracted monitor ions and reference ions are registered in the target analysis database 23 as shown in FIG. Complete.
  • the analysis method creation unit 24 displays the target analysis database 23 as shown in FIG. 4C on the screen of the display unit 4 in table format. do. The user thereby confirms the compound name, etc., and selects the target compound to be identified (step S6).
  • FIG. 5A shows a state in which two compounds are selected as target compounds.
  • the analysis method creation unit 24 stores registration information such as the retention index of the compound selected as the target compound, m/z values of monitor ions and reference ions, etc. in the database 23 for target analysis. and based on the registered information, a method file of an analysis method including measurement conditions for GC/MS analysis and analysis conditions for each target compound is created (step S7).
  • the measurement conditions include, for example, the carrier gas flow rate in the GC section 1A, the temperature program of the column oven 12, the sample injection amount, and the m/z range of scan measurement in the MS section 1B.
  • the analysis conditions are basically the same as the information registered in the target analysis database 23, as shown in FIG. Including mass spectrum etc.
  • the m/z range of the scan measurement can be determined to cover the m/z values of the monitor and reference ions for all target compounds.
  • the created method file is stored in the analysis method storage unit 25 .
  • the analysis control unit 26 controls the operation of the measurement unit 1 according to the measurement conditions included in the created method file.
  • the GC/MS analysis of the target sample is performed in the measuring section 1 (step S8). That is, in the GC section 1A, the microsyringe 11 drops a predetermined amount of the target sample into the sample vaporization chamber 10 at a predetermined timing. The dropped target sample is vaporized in the sample vaporization chamber 10 and sent to the column 13 along with the carrier gas flow. Various compounds contained in the target sample are temporally separated while passing through the column 13 and introduced into the ion source 15 of the MS section 1B.
  • a compound introduced into the ion source 15 is ionized, and the generated ions are introduced into the quadrupole mass filter 17 through the ion lens 16 .
  • quadrupole mass filter 17 operates to repeat scanning measurements over a predetermined range of m/z values. In this scan measurement, ions that have passed through the quadrupole mass filter 17 reach the detector 18, and the detector 18 outputs an ion intensity signal corresponding to the amount of ions that have arrived as a detection signal. Data obtained by digitizing this detection signal is sent to the control/processing unit 2 and stored in the data storage unit 27 .
  • the compound identification unit 28 performs processing to identify each target compound based on the collected data. Specifically, the compound identification unit 28 first acquires ion intensity data at m/z values of monitor ions for each target compound, and creates an extracted ion chromatogram. This extracted ion chromatogram may be a waveform only for a predetermined time range including the retention time of the target compound. Then, the compound identification unit 28 detects peaks in the created extracted ion chromatogram, and acquires a measured mass spectrum at the retention time of the detected peak top. For example, if no significant chromatographic peak is detected in the extracted ion chromatogram, it is determined that the target compound is not contained.
  • the compound identification unit 28 acquires the mass spectrum of the target compound registered in the method file as a reference mass spectrum, and determines the similarity of the pattern between the reference mass spectrum and the measured mass spectrum. Ask for degrees. A known method may be used to calculate this degree of similarity. Then, it is determined whether or not the degree of similarity is greater than or equal to a predetermined threshold, and if the degree of similarity is greater than or equal to the threshold, it is determined that the target compound is contained in the sample. Conversely, if the degree of similarity is less than the threshold, it is determined that the target compound is not contained in the sample. In this way, it is possible to confirm whether or not all target compounds are contained in the sample, that is, to identify the target compounds (step S9).
  • the procedure for compound identification by the compound identification unit 28 can be changed as appropriate. For example, when an extracted ion chromatogram is created for a certain target compound and no peak is detected near the retention time of the target compound in the extracted ion chromatogram, the compound exists, but other compounds overlap. There is also a possibility that peaks cannot be detected due to Therefore, if the peak could not be detected, create an extracted ion chromatogram at the m/z value of the reference ion of the target compound, and perform compound identification using the peak detected in the extracted ion chromatogram. may
  • the ratio of the signal intensity of the monitor ion to the signal intensity of the reference ion in the measured mass spectrum may be performed by also using the ion ratio.
  • FIG. 6 The ion extractor 21 first detects mass peaks from the mass spectrum (step S11), and obtains the intensity value of the mass peak indicating the maximum intensity (step S12).
  • the mass peak indicated by arrow P is the mass peak showing the maximum intensity, and its intensity value is Imax.
  • the ion extraction unit 21 extracts mass peaks whose intensity value is 10% or more of the maximum intensity value among all the mass peaks detected in step S11 (step S13).
  • This numerical value of "10%" is an example, and can be changed as appropriate.
  • the intensity value of Imax ⁇ 0.1 is indicated by the dashed-dotted line A, and the mass peaks exceeding the peak intensity are indicated by ⁇ marks.
  • the ion extraction unit 21 selects the mass peak with the largest m/z value as a monitor ion from among the mass peaks extracted in step S13 (step S14). Furthermore, among the mass peaks extracted in step S13, a predetermined number of mass peaks having an m/z value smaller than that of the monitor ion are selected as reference ions (step S15). Assuming that the number of reference ions is two, in the example of FIG. 6, the mass peak indicated by arrow M is selected as the monitor ion, and the mass peaks indicated by arrows R1 and R2 are selected as reference ions.
  • steps S12 and S13 mass peaks with a certain intensity value or more are selected as candidates for monitor ions and reference ions because ions with relatively high detection sensitivity are selected as monitor ions and reference ions.
  • steps S14 and S15 it is possible to select monitor ions and reference ions that are well-balanced between high detection sensitivity and compound selectivity.
  • the procedure is substantially replaced with the above treatment, focusing only on mass peaks with m/z values above a certain level, such as m/z 50 or higher, and selecting mass peaks with high intensity values from among them to monitor ions. and reference ions may be determined.
  • m/z values above a certain level
  • the user may be allowed to set the conditions for the ion extractor 21 to extract monitor ions from the mass spectrum.
  • An example will be described.
  • the ion extraction unit 21 displays a monitor ion extraction condition setting screen 6 on the screen of the display unit 4, an example of which is shown in FIG.
  • the user inputs two parameters, "range of m/z" and “range of relative intensity” in this monitor ion extraction condition setting screen 6, and presses the OK button.
  • the m/z value range for selecting monitor ions can be limited, and the intensity value threshold for selecting mass peaks can be appropriately determined.
  • m/z values of monitor ions and reference ions used for compound identification are determined based on the mass spectrum of each compound recorded in the spectrum library. , can be determined without substantial burden on the user.
  • the monitor ion thus determined for each compound is unlikely to overlap with other compounds and is detected with high sensitivity, so that the compound can be identified with high accuracy. .
  • the MS section 1B is a single-type mass spectrometer, but the MS section 1B is a triple quadrupole mass spectrometer or a quadrupole-time-of-flight mass spectrometer.
  • the m/z values of monitor ions and reference ions are replaced by a combination of precursor ion m/z values and product ion m/z values (that is, MRM transitions). be done.
  • the scan measurement was repeatedly performed in the MS part 1B, but selective ion monitoring (SIM) measurement targeting monitor ions and reference ions may be performed.
  • SIM selective ion monitoring
  • the compound when identifying a compound, the compound may be identified based on other information such as the confirming ion ratio, instead of the mass spectrum similarity.
  • the above embodiment is an example in which the present invention is applied to GC-MS, but the present invention can also be applied to LC-MS and SFC-MS.
  • the above-described processing for extracting monitor ions and the like from the mass spectrum is based on the premise that many fragment ions are generated during ionization of the mass spectrometer. Therefore, regardless of whether the mass spectrometer is preceded by GC, LC, or SFC, the ion source of the mass spectrometer should be an ionization method that tends to generate fragments (in other words, promote fragmentation). is preferred.
  • One aspect of the chromatograph mass spectrometer according to the present invention is a measurement unit including a chromatograph unit that separates the compounds in the sample in the time direction, and a mass spectrometry unit that detects each separated compound;
  • a mass spectrum of the target compound is obtained from a standard mass spectrum and a spectrum library containing compound information including retention time or retention index, and the intensity of the mass peak observed in the mass spectrum and the mass corresponding to the mass peak an ion extraction unit for extracting monitor ions for each target compound using the charge ratio value;
  • a database creating unit for registering in a database compound information of the target compound and mass-to-charge ratio values of monitor ions extracted by the ion extracting unit;
  • a compound designation reception unit that receives designation by a user of a target compound to be analyzed among the compounds registered in the database;
  • a method creation unit that creates an analysis method for the target compound using registered information in the database;
  • a control unit that controls the operation of the measurement unit so as to perform chromatographic
  • the user himself/herself analyzes a standard sample containing the target compound and extracts an appropriate monitor ion from the mass spectrum obtained for the target compound.
  • the mass-to-charge ratio of monitor ions suitable for identifying the target compound is automatically extracted and registered in the database for analysis.
  • the compound identification unit creates an extracted ion chromatogram corresponding to monitor ions for each target compound, and in the extracted ion chromatogram, the retention index or Compounds may be identified by comparing mass spectra in peaks detected using retention times with mass spectra contained in the analytical method or registration information in the database.
  • the chromatograph-mass spectrometer described in Item 1 it is possible to acquire monitor ions that have little overlap in mass-to-charge ratio values with monitor ions of other compounds. Therefore, in the extracted ion chromatogram created by the chromatograph mass spectrometer according to item 2, the chromatographic peak corresponding to the target compound contained in a trace amount in the sample can also be observed well, and the target compound A compound can be identified by using an actually measured mass spectrum in which the derived ions are sufficiently observed. Accordingly, compound identification can be performed with high accuracy.
  • the ion extraction unit extracts peaks having a predetermined intensity value or more based on the intensity value of the peak showing the maximum intensity in the mass spectrum.
  • the mass-to-charge ratio value corresponding to the peak having the largest mass-to-charge ratio value can be used as the mass-to-charge ratio value of the monitor ion.
  • the detection sensitivity is sufficiently high, and the possibility that the mass-to-charge ratio overlaps with ions derived from other compounds is small, that is, the selectivity of the compound is high. monitor ion can be selected. As a result, it is possible to improve the accuracy of compound identification when using this monitor ion to identify the compound.
  • the user appropriately sets the conditions of the intensity range and the mass-to-charge ratio value range, so that more appropriate monitoring is performed in terms of both detection sensitivity and compound selectivity It is possible to select ions.
  • the mass spectrometry unit may include an ion source based on an ionization method that promotes ion fragmentation.
  • the ionization method that promotes ion fragmentation is, for example, the electron ionization method.
  • fragment ion peaks derived from a plurality of compounds tend to overlap in regions where the mass-to-charge ratio is relatively small in the mass spectrum. Ion peaks tend to be observed without overlapping. Therefore, according to the chromatograph mass spectrometer described in item 5, as described above, the mass-to-charge ratio value corresponding to the peak having a relatively large mass-to-charge ratio value is selected as the mass-to-charge ratio value of the monitor ion. At times, the monitor ion can be less likely to overlap with other compounds.
  • the ion extractor corresponds to the intensity of the mass peak observed in the mass spectrum of the target compound and the mass peak. extracting one or more reference ions in addition to the monitor ion for each target compound using the mass-to-charge ratio value,
  • the database creation unit registers the mass-to-charge ratio value of the reference ion in the database,
  • the compound identification section may use the ratio of the intensity at the mass-to-charge ratio value of the monitor ion and the intensity at the mass-to-charge ratio value of the reference ion to identify the compound.
  • chromatograph mass spectrometer for example, when overlapping of other compounds is suspected in monitor ions, an extracted ion chromatogram of reference ions is created instead of monitor ions, and the chromatogram can be used for compound identification. Accordingly, compound identification can be performed more reliably.

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Abstract

Un dispositif de spectrométrie de masse de chromatographe selon un aspect de la présente invention comprend : une unité de mesure (1), comprenant une unité de chromatographe et une unité de spectrométrie de masse ; une unité d'extraction d'ions (21), permettant d'acquérir un spectre de masse d'un composé d'intérêt à partir d'une bibliothèque de spectres (5) où sont enregistrés un spectre de masse standard et des informations de composés comprenant un temps ou un indicateur de maintien et d'utiliser une intensité d'un pic de masse observé dans le spectre de masse et une valeur m/z correspondant au pic de masse, pour extraire un ion de surveillance pour chaque composé d'intérêt ; une unité de création de bases de données (22), permettant d'enregistrer les informations de composé du composé d'intérêt et la valeur m/z de l'ion de surveillance dans une base de données (23) ; une unité d'acceptation de spécification de composés (24), permettant d'accepter une spécification d'un utilisateur concernant un composé cible à analyser, parmi les composés enregistrés dans la base de données ; une unité de création de méthodes (24), permettant d'utiliser les informations d'enregistrement de la base de données pour créer une méthode d'analyse pour le composé cible ; une unité de commande (26), permettant de commander une opération de l'unité de mesure, afin d'effectuer une analyse d'un échantillon d'intérêt, conformément à la méthode d'analyse ; et une unité d'identification de composés (28), permettant d'utiliser un résultat d'analyse pour l'échantillon d'intérêt, ainsi que la méthode d'analyse ou les informations d'enregistrement de la base de données, pour identifier un composé de l'échantillon d'intérêt.
PCT/JP2021/047356 2021-12-21 2021-12-21 Dispositif de spectrométrie de masse de chromatographe WO2023119427A1 (fr)

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Citations (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2014235088A (ja) * 2013-06-03 2014-12-15 国立医薬品食品衛生研究所長 定量方法およびプログラム
WO2018008149A1 (fr) * 2016-07-08 2018-01-11 株式会社島津製作所 Dispositif de traitement de données permettant une analyse chromatographique de masse
JP2018031791A (ja) * 2017-10-31 2018-03-01 株式会社島津製作所 質量分析方法及び質量分析装置
JP2019124610A (ja) * 2018-01-18 2019-07-25 株式会社島津製作所 クロマトグラフ質量分析装置

Patent Citations (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2014235088A (ja) * 2013-06-03 2014-12-15 国立医薬品食品衛生研究所長 定量方法およびプログラム
WO2018008149A1 (fr) * 2016-07-08 2018-01-11 株式会社島津製作所 Dispositif de traitement de données permettant une analyse chromatographique de masse
JP2018031791A (ja) * 2017-10-31 2018-03-01 株式会社島津製作所 質量分析方法及び質量分析装置
JP2019124610A (ja) * 2018-01-18 2019-07-25 株式会社島津製作所 クロマトグラフ質量分析装置

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