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WO2023017559A1 - Procédé de traitement de données de spectrométrie de masse, dispositif de traitement de données de spectrométrie de masse et programme de traitement de données de spectrométrie de masse - Google Patents

Procédé de traitement de données de spectrométrie de masse, dispositif de traitement de données de spectrométrie de masse et programme de traitement de données de spectrométrie de masse Download PDF

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Publication number
WO2023017559A1
WO2023017559A1 PCT/JP2021/029500 JP2021029500W WO2023017559A1 WO 2023017559 A1 WO2023017559 A1 WO 2023017559A1 JP 2021029500 W JP2021029500 W JP 2021029500W WO 2023017559 A1 WO2023017559 A1 WO 2023017559A1
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WIPO (PCT)
Prior art keywords
spectrum
peak position
data processing
mass spectrometry
candidate
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Ceased
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PCT/JP2021/029500
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English (en)
Japanese (ja)
Inventor
司 師子鹿
信二 吉岡
正樹 吉江
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Hitachi High Tech Corp
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Hitachi High Tech Corp
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Priority to JP2023541147A priority Critical patent/JP7688712B2/ja
Priority to PCT/JP2021/029500 priority patent/WO2023017559A1/fr
Publication of WO2023017559A1 publication Critical patent/WO2023017559A1/fr
Anticipated expiration legal-status Critical
Ceased legal-status Critical Current

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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

Definitions

  • the present invention relates to a mass spectrometry data processing method, a mass spectrometry data processing device, and a mass spectrometry data processing program for processing mass spectra obtained by mass spectrometry.
  • mass spectrometry In mass spectrometry, ionized sample components are separated by mass-to-charge ratio (so-called m/z) and detected. A material identification of the components is performed. That is, the database is searched for the mass spectrum having the maximum intensity at the same peak position as the peak position of the maximum intensity of the mass spectrum of the sample, and the substance corresponding to the searched mass spectrum is extracted as a candidate substance for substance identification.
  • Patent Document 1 discloses a mass spectrometry data processing device capable of performing accurate difference analysis unaffected by the noise level setting for peak detection.
  • Patent Document 1 does not give sufficient consideration to reducing false positives. If the candidate substances extracted from the database contain many false-positive substances, it takes time to identify the substances.
  • an object of the present invention is to provide a mass spectrometry data processing method, a mass spectrometry data processing device, and a mass spectrometry data processing program that can reduce false positives.
  • the present invention provides a mass spectrometry data processing method for processing a sample spectrum, which is a mass spectrum of a sample, comprising: an acquiring step of acquiring the sample spectrum; an extraction step of extracting, a search step of searching a database as a candidate spectrum for a mass spectrum having a maximum intensity at the same peak position as the maximum intensity peak position, and a peak position other than the maximum intensity peak position of the candidate spectrum as an analysis target peak a setting step of setting a position, a calculating step of calculating an evaluation value for the candidate spectrum based on the intensity at the analysis target peak position of the sample spectrum, and a substance corresponding to the candidate spectrum using the evaluation value. It is characterized by including a judgment step of judging whether or not to be a candidate substance.
  • the present invention also provides a mass spectrometry data processing apparatus for processing a sample spectrum, which is a mass spectrum of a sample, comprising: an acquisition unit for acquiring the sample spectrum; an extraction unit for extracting the maximum intensity peak position of the sample spectrum; A search unit that searches a database for a mass spectrum having a maximum intensity at the same peak position as the maximum intensity peak position as a candidate spectrum, and a setting unit that sets a peak position other than the maximum intensity peak position of the candidate spectrum as a peak position to be analyzed. a calculation unit that calculates an evaluation value for the candidate spectrum based on the intensity at the analysis target peak position of the sample spectrum; and whether or not the substance corresponding to the candidate spectrum is a candidate substance using the evaluation value. It is characterized by comprising a judgment unit for judging whether or not.
  • the present invention also provides a mass spectrometry data processing program executed by a computer for processing a sample spectrum, which is a mass spectrum of a sample, comprising: an acquiring step of acquiring the sample spectrum; and extracting a maximum intensity peak position of the sample spectrum.
  • a search step of searching a database as a candidate spectrum for a mass spectrum having a maximum intensity at the same peak position as the maximum intensity peak position; and a peak position other than the maximum intensity peak position of the candidate spectrum as the analysis target peak position a calculating step of calculating an evaluation value for the candidate spectrum based on the intensity at the analysis target peak position of the sample spectrum; and a candidate substance corresponding to the candidate spectrum using the evaluation value It is characterized by including a judgment step of judging whether or not to be a substance.
  • the present invention it is possible to provide a mass spectrometry data processing method, a mass spectrometry data processing device, and a mass spectrometry data processing program that can reduce false positives.
  • FIG. 2 is a diagram showing an example of functional blocks according to the first embodiment
  • FIG. 4 is a diagram showing an example of the flow of processing according to the first embodiment
  • FIG. The figure which shows an example of the candidate spectrum searched from the database.
  • FIG. 1 is a diagram showing an example of the hardware configuration of the mass spectrometry data processing device 1.
  • FIG. A mass spectrometry data processing apparatus 1 is configured by connecting a processor 2, a memory 3, a storage device 4, and a network adapter 5 via a system bus 6 so as to be able to transmit and receive signals.
  • the mass spectrometry data processing device 1 is connected to a mass spectrometer 10 and a mass spectrometry database 11 via a network 9 so that signals can be sent and received, and a display device 7 and an input device 8 are also connected.
  • “capable of transmitting/receiving signals” indicates a state in which signals can be transmitted/received to/from each other or from one to the other electrically, optically, regardless of wired or wireless.
  • the processor 2 is a device that controls the operation of each component and executes programs stored in the storage device 4 .
  • the memory 3 stores the program executed by the processor 2 and the progress of the arithmetic processing.
  • the storage device 4 is a device that stores programs executed by the processor 2 and data necessary for executing the programs, and is specifically a HDD (Hard Disk Drive), SSD (Solid State Drive), or the like.
  • the network adapter 5 is for connecting the mass spectrometry data processing apparatus 1 to a network 9 such as a LAN, telephone line, Internet, or the like.
  • Various data handled by the processor 2 may be transmitted/received to/from the outside of the mass spectrometry data processing apparatus 1 via a network 9 such as a LAN (Local Area Network).
  • the display device 7 is a device that displays the processing results of the mass spectrometry data processing device 1, and is specifically a liquid crystal display, touch panel, or the like.
  • the input device 8 is an operation device for an operator to give an operation instruction to the mass spectrometry data processing apparatus 1, and is specifically a keyboard, a mouse, a touch panel, or the like.
  • a pointing device such as a trackpad or trackball may be used instead of the mouse.
  • the mass spectrometer 10 is a device that obtains a mass spectrum by separating and detecting ionized sample components by mass-to-charge ratio (m/z).
  • the mass spectrometry database 11 is a database system that stores mass spectra and the like obtained by the mass spectrometer 10 .
  • the mass spectrum is a spectrum in which the horizontal axis represents the mass-to-charge ratio, so-called m/z, and the vertical axis represents the detected intensity.
  • m is the mass of the ion
  • z is the charge of the ion.
  • Mass spectra form peaks at specific mass-to-charge ratios, depending on the molecular structure of the sample components.
  • Example 1 When identifying substances in a sample, substances corresponding to mass spectra with matching maximum intensity peak positions are first extracted as candidate substances. However, when a large number of candidate substances are extracted, substance identification takes a lot of time. Therefore, in Example 1, evaluation values calculated based on intensities at peak positions other than the maximum intensity peak position are used to determine whether or not an extracted substance is a candidate substance.
  • FIG. 1 A functional block diagram of the first embodiment will be explained using FIG. It should be noted that each function shown in FIG. may be configured. In the following description, the case where each function of the first embodiment is configured by software will be described.
  • Example 1 includes an acquisition unit 301 , an extraction unit 302 , a search unit 303 , a setting unit 304 , a calculation unit 305 and a determination unit 306 .
  • the storage device 4 also stores mass spectra and the like obtained by the mass spectrometer 10 . Each component will be described below.
  • the acquisition unit 301 acquires the sample spectrum, which is the mass spectrum of the sample.
  • the sample spectrum is transmitted from the mass spectrometer 10 or the mass spectrometry database 11 via the network adapter 5 or read from the storage device 4 .
  • mass spectra of known substances are stored in association with substance names and IDs. A database in which mass spectra of known substances are accumulated is pre-stored in the storage device 4 and the mass spectrometry database 11 .
  • the setting unit 304 sets peak positions other than the maximum intensity peak positions of the candidate spectra searched by the search unit 303 as analysis target peak positions.
  • the calculation unit 305 calculates an evaluation value for the candidate spectrum based on the intensity at the analysis target peak position of the sample spectrum. Calculation of the evaluation value will be described later with reference to FIGS. 5A and 5B.
  • the determination unit 306 uses the evaluation value calculated by the calculation unit 305 to determine whether or not the substance corresponding to the candidate spectrum is to be the candidate substance. For example, if the evaluation value is equal to or greater than a preset threshold, the substance corresponding to the candidate spectrum is determined as the candidate substance, and if the evaluation value is less than the threshold, the substance corresponding to the candidate spectrum is excluded from the candidate substances.
  • the acquiring unit 301 acquires the sample spectrum, which is the mass spectrum of the sample, by reading from the storage device 4 or receiving from outside the mass spectrometry data processing apparatus 1 via the network adapter 5 .
  • the extraction unit 302 extracts the maximum intensity peak position of the sample spectrum acquired in S401.
  • the search unit 303 searches the database in which the mass spectra of known substances are accumulated for mass spectra having the maximum intensity at the same peak position as the maximum intensity peak position extracted in S402. The retrieved mass spectra are treated as candidate spectra.
  • the setting unit 304 sets peak positions other than the maximum intensity peak position of the candidate spectrum searched in S403 as analysis target peak positions.
  • the calculation unit 305 acquires the intensity at the analysis target peak position set in S404 from the sample spectrum acquired in S401, and calculates an evaluation value for the candidate spectrum based on the acquired intensity.
  • the evaluation value is not limited to the sum of the acquired strengths. If the sample spectrum contains peaks other than the peak at the analysis target peak position, the candidate spectrum is highly likely to be a false positive for the sample spectrum. Therefore, in such a case, the evaluation value may be deducted. Specifically, a value obtained by subtracting the sum of intensities at peak positions other than the analysis target peak position of the sample spectrum from the sum of the intensities at the analysis target peak positions of the sample spectrum is calculated as the evaluation value. In the sample spectrum exemplified in FIG.
  • the sum of the values obtained by multiplying the intensity at the analysis target peak position of the sample spectrum by the weighting factor may be calculated as the evaluation value.
  • the more similar the sample spectrum and the candidate spectrum the larger the evaluation value.
  • the determination unit 306 determines whether or not the substance corresponding to the candidate spectrum retrieved in S403 is to be the candidate substance. That is, by comparing a preset threshold value with an evaluation value, it is determined whether the substance corresponding to the candidate spectrum is selected as a candidate substance or excluded from the candidate substances.
  • the threshold is set, for example, based on a value obtained by dividing the sum of intensities at the positions of peaks to be analyzed in the candidate spectrum by the sum of the intensities of the entire candidate spectrum.

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  • Chemical & Material Sciences (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Electrochemistry (AREA)
  • Physics & Mathematics (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Biochemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • General Physics & Mathematics (AREA)
  • Immunology (AREA)
  • Pathology (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)

Abstract

Afin de fournir un procédé de traitement de données de spectrométrie de masse, un dispositif de traitement de données de spectrométrie de masse, et un programme de traitement de données de spectrométrie de masse grâce auquel il est possible de réduire l'occurrence de faux positifs, la présente invention est caractérisée en ce qu'elle comprend : une étape d'acquisition consistant à acquérir un spectre d'échantillon, constituant le spectre de masse d'un échantillon ; une étape d'extraction consistant à extraire une position de pic d'intensité maximale du spectre d'échantillon ; une étape de recherche consistant à rechercher dans une base de données un spectre de masse dans lequel une position de pic identique à la position de pic d'intensité maximale présente l'intensité maximale, ledit spectre de masse étant recherché en tant que spectre candidat ; une étape de réglage consistant à régler une position de pic autre que la position de pic d'intensité maximale du spectre candidat en tant que position de pic à analyser ; une étape de calcul consistant à calculer une valeur d'évaluation pour le spectre candidat en fonction de l'intensité au niveau de la position de pic à analyser dans le spectre d'échantillon ; et une étape de détermination consistant à déterminer, à l'aide de la valeur d'évaluation, si une substance correspondant au spectre candidat doit être utilisée en tant que substance candidate.
PCT/JP2021/029500 2021-08-10 2021-08-10 Procédé de traitement de données de spectrométrie de masse, dispositif de traitement de données de spectrométrie de masse et programme de traitement de données de spectrométrie de masse Ceased WO2023017559A1 (fr)

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JP2023541147A JP7688712B2 (ja) 2021-08-10 2021-08-10 質量分析データ処理方法、及び質量分析データ処理装置、質量分析データ処理プログラム
PCT/JP2021/029500 WO2023017559A1 (fr) 2021-08-10 2021-08-10 Procédé de traitement de données de spectrométrie de masse, dispositif de traitement de données de spectrométrie de masse et programme de traitement de données de spectrométrie de masse

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PCT/JP2021/029500 WO2023017559A1 (fr) 2021-08-10 2021-08-10 Procédé de traitement de données de spectrométrie de masse, dispositif de traitement de données de spectrométrie de masse et programme de traitement de données de spectrométrie de masse

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Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001249114A (ja) * 1999-12-27 2001-09-14 Hitachi Ltd 質量分析方法および装置
JP2011209062A (ja) * 2010-03-29 2011-10-20 Mitsui Eng & Shipbuild Co Ltd マススペクトルデータの二次解析方法およびマススペクトルデータの二次解析システム
JP2017227542A (ja) * 2016-06-23 2017-12-28 株式会社島津製作所 質量分析データ処理装置、質量分析装置、質量分析データ処理方法、及び質量分析データ処理用プログラム
WO2018173223A1 (fr) * 2017-03-23 2018-09-27 株式会社島津製作所 Spectromètre de masse et spectromètre chromatographique de masse
US20210062257A1 (en) * 2018-02-28 2021-03-04 Northeastern University Jettison-ms for nucleic acid species

Patent Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001249114A (ja) * 1999-12-27 2001-09-14 Hitachi Ltd 質量分析方法および装置
JP2011209062A (ja) * 2010-03-29 2011-10-20 Mitsui Eng & Shipbuild Co Ltd マススペクトルデータの二次解析方法およびマススペクトルデータの二次解析システム
JP2017227542A (ja) * 2016-06-23 2017-12-28 株式会社島津製作所 質量分析データ処理装置、質量分析装置、質量分析データ処理方法、及び質量分析データ処理用プログラム
WO2018173223A1 (fr) * 2017-03-23 2018-09-27 株式会社島津製作所 Spectromètre de masse et spectromètre chromatographique de masse
US20210062257A1 (en) * 2018-02-28 2021-03-04 Northeastern University Jettison-ms for nucleic acid species

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JPWO2023017559A1 (fr) 2023-02-16

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