WO2023017559A1 - Mass spectrometry data processing method, mass spectrometry data processing device, and mass spectrometry data processing program - Google Patents
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- 238000004949 mass spectrometry Methods 0.000 title claims abstract description 53
- 238000003672 processing method Methods 0.000 title claims abstract description 17
- 238000001228 spectrum Methods 0.000 claims abstract description 102
- 239000000126 substance Substances 0.000 claims abstract description 42
- 238000001819 mass spectrum Methods 0.000 claims abstract description 40
- 238000011156 evaluation Methods 0.000 claims abstract description 34
- 238000000605 extraction Methods 0.000 claims abstract description 11
- 238000004458 analytical method Methods 0.000 claims description 24
- 238000010586 diagram Methods 0.000 description 4
- 239000000470 constituent Substances 0.000 description 2
- 239000000284 extract Substances 0.000 description 2
- 230000006870 function Effects 0.000 description 2
- 238000001514 detection method Methods 0.000 description 1
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- 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.
Abstract
In order to provide a mass spectrometry data processing method, a mass spectrometry data processing device, and a mass spectrometry data processing program with which it is possible to reduce the occurrence of false positives, the present invention is characterized by including: an acquisition step for acquiring a sample spectrum, which is the mass spectrum of a sample; an extraction step for extracting a maximum-intensity-peak position of the sample spectrum; a search step for searching a database for a mass spectrum in which a peak position identical to the maximum-intensity-peak position has the maximum intensity, said mass spectrum being searched as a candidate spectrum; a setting step for setting a peak position other than the maximum-intensity-peak position of the candidate spectrum as a peak position to be analyzed; a calculation step for calculating an evaluation value for the candidate spectrum on the basis of the intensity at the peak position to be analyzed in the sample spectrum; and an determination step for determining, by using the evaluation value, whether a substance corresponding to the candidate spectrum is to be employed as a candidate substance.
Description
本発明は、質量分析法によって得られるマススペクトルを処理する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に関する。
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.
質量分析法では、イオン化された試料成分を質量電荷比いわゆるｍ／ｚ毎に分離して検出することで得られるマススペクトルを、データベースに蓄積された既知の物質のマススペクトルと比較することにより試料成分の物質同定が行われる。すなわち試料のマススペクトルの最大強度のピーク位置と同じピーク位置が最大強度であるマススペクトルがデータベースの中から検索され、検索されたマススペクトルに対応する物質が候補物質として抽出されて物質同定が行われる。
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. will be
特許文献１には、ピーク検出のためのノイズレベルの設定の影響を受けない正確な差異解析を行うことができる質量分析データ処理装置が開示される。
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.
しかしながら特許文献１では、偽陽性を低減することに対する配慮が不十分である。データベースの中から抽出される候補物質に偽陽性の物質が多数含まれる場合、物質同定に時間を要する。
However, 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.
そこで本発明は、偽陽性を低減できる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を提供することを目的とする。
Therefore, 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.
上記目的を達成するために本発明は、試料のマススペクトルである試料スペクトルを処理する質量分析データ処理方法であって、前記試料スペクトルを取得する取得ステップと、前記試料スペクトルの最大強度ピーク位置を抽出する抽出ステップと、前記最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを候補スペクトルとしてデータベースから検索する検索ステップと、前記候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する設定ステップと、前記試料スペクトルの前記解析対象ピーク位置での強度に基づいて前記候補スペクトルに対する評価値を算出する算出ステップと、前記評価値を用いて前記候補スペクトルに対応する物質を候補物質とするか否かを判定する判定ステップを含むことを特徴とする。
In order to achieve the above object, 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.
また本発明は、試料のマススペクトルである試料スペクトルを処理する質量分析データ処理装置であって、前記試料スペクトルを取得する取得部と、前記試料スペクトルの最大強度ピーク位置を抽出する抽出部と、前記最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを候補スペクトルとしてデータベースから検索する検索部と、前記候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する設定部と、前記試料スペクトルの前記解析対象ピーク位置での強度に基づいて前記候補スペクトルに対する評価値を算出する算出部と、前記評価値を用いて前記候補スペクトルに対応する物質を候補物質とするか否かを判定する判定部を備えることを特徴とする。
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.
また本発明は、試料のマススペクトルである試料スペクトルを処理するコンピュータで実行される質量分析データ処理プログラムであって、前記試料スペクトルを取得する取得ステップと、前記試料スペクトルの最大強度ピーク位置を抽出する抽出ステップと、前記最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを候補スペクトルとしてデータベースから検索する検索ステップと、前記候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する設定ステップと、前記試料スペクトルの前記解析対象ピーク位置での強度に基づいて前記候補スペクトルに対する評価値を算出する算出ステップと、前記評価値を用いて前記候補スペクトルに対応する物質を候補物質とするか否かを判定する判定ステップを含むことを特徴とする。
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.
本発明によれば、偽陽性を低減できる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を提供することが可能となる。
According to 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.
以下、添付図面に従って本発明に係る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の好ましい実施例について説明する。
Hereinafter, preferred embodiments of the mass spectrometry data processing method, mass spectrometry data processing apparatus, and mass spectrometry data processing program according to the present invention will be described with reference to the accompanying drawings.
図１は質量分析データ処理装置１のハードウェア構成の一例を示す図である。質量分析データ処理装置１は、プロセッサ２、メモリ３、記憶装置４、ネットワークアダプタ５がシステムバス６によって信号送受可能に接続されて構成される。また質量分析データ処理装置１は、ネットワーク９を介して質量分析装置１０や質量分析データベース１１と信号送受可能に接続されるとともに、表示装置７と入力装置８が接続される。ここで、「信号送受可能に」とは、電気的、光学的に有線、無線を問わずに、相互にあるいは一方から他方へ信号送受可能な状態を示す。
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. Here, "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.
プロセッサ２は、各構成要素の動作を制御したり、記憶装置４に格納されるプログラムを実行したりする装置である。メモリ３は、プロセッサ２が実行するプログラムや演算処理の途中経過を記憶するものである。記憶装置４は、プロセッサ２が実行するプログラムやプログラムの実行に必要なデータを格納する装置であり、具体的にはＨＤＤ(Hard Disk Drive)やＳＳＤ(Solid State Drive)等である。ネットワークアダプタ５は、質量分析データ処理装置１をＬＡＮ、電話回線、インターネット等のネットワーク９に接続するためのものである。プロセッサ２が扱う各種データはＬＡＮ(Local Area Network)等のネットワーク９を介して質量分析データ処理装置１の外部と送受信されても良い。
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).
表示装置７は、質量分析データ処理装置１の処理結果等を表示する装置であり、具体的には液晶ディスプレイやタッチパネル等である。入力装置８は、操作者が質量分析データ処理装置１に対して操作指示を行う操作デバイスであり、具体的にはキーボードやマウス、タッチパネル等である。マウスの代わりにトラックパッドやトラックボール等のポインティングデバイスが用いられても良い。
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.
質量分析装置１０は、イオン化された試料成分を質量電荷比いわゆるm/z毎に分離して検出することでマススペクトルを得る装置である。質量分析データベース１１は、質量分析装置１０によって得られるマススペクトル等を記憶するデータベースシステムである。
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 .
図２を用いてマススペクトルについて説明する。マススペクトルは、横軸に質量電荷比いわゆるｍ／ｚ、縦軸に検出された強度をとったスペクトルである。ここでｍはイオンの質量、ｚはイオンの電荷である。マススペクトルには、試料成分の分子構造に応じて、特定の質量電荷比においてピークが形成される。図２に例示されるマススペクトルでは、ｍ／ｚ＝１２１が最大強度ピーク位置であり、最大強度ピーク位置以外にもｍ／ｚ＝１８８、１３２、２１４、１１７、１４４の位置にピークが形成される。
The mass spectrum will be explained using FIG. 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. where m is the mass of the ion and 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. In the mass spectrum illustrated in FIG. 2, m / z = 121 is the maximum intensity peak position, and peaks are formed at m / z = 188, 132, 214, 117, and 144 positions other than the maximum intensity peak position. be.
試料の物質同定をする場合、最大強度ピーク位置が一致するマススペクトルに対応する物質が候補物質としてまず抽出される。しかし多数の候補物質が抽出されると、物質同定に多大な時間を要する。そこで実施例１では、最大強度ピーク位置以外のピーク位置での強度に基づいて算出される評価値を用いて、抽出された物質を候補物質とするか否かを判定する。
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.
図３を用いて実施例１の機能ブロック図について説明する。なお図３に示される各機能は、ＡＳＩＣ（Application Specific Integrated Circuit）やＦＰＧＡ（Field-Programmable Gate Array）等が用いられる専用のハードウェアで構成されても良いし、プロセッサ２上で動作するソフトウェアで構成されても良い。以降の説明では実施例１の各機能がソフトウェアで構成された場合について説明する。
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.
実施例１は、取得部３０１、抽出部３０２、検索部３０３、設定部３０４、算出部３０５、判定部３０６を備える。また記憶装置４には、質量分析装置１０で得られたマススペクトル等が記憶される。以下、各構成部について説明する。
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.
取得部３０１は、試料のマススペクトルである試料スペクトルを取得する。試料スペクトルは、ネットワークアダプタ５を介して質量分析装置１０や質量分析データベース１１から送信されたり、記憶装置４から読み出されたりする。
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 .
抽出部３０２は、試料スペクトルの中から最大強度を示すピーク位置である最大強度ピーク位置を抽出する。試料スペクトルが図２に例示されるマススペクトルである場合、最大強度ピーク位置はｍ／ｚ＝１２１である。
The extraction unit 302 extracts the maximum intensity peak position, which is the peak position indicating the maximum intensity, from the sample spectrum. If the sample spectrum is the mass spectrum illustrated in FIG. 2, the maximum intensity peak position is m/z=121.
検索部３０３は、抽出部３０２によって抽出された最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを候補スペクトルとしてデータベースから検索する。試料スペクトルが図２に例示されるマススペクトルである場合、ｍ／ｚ＝１２１が最大強度ピーク位置であるマススペクトルがデータベースから検索される。なおデータベースには、既知の物質のマススペクトルが物質の名称やＩＤと対応付けられて蓄積される。既知の物質のマススペクトルが蓄積されるデータベースは、記憶装置４や質量分析データベース１１に予め格納される。
The search unit 303 searches the database for a mass spectrum having the maximum intensity at the same peak position as the maximum intensity peak position extracted by the extraction unit 302 as a candidate spectrum. If the sample spectrum is the mass spectrum illustrated in FIG. 2, the mass spectrum with m/z=121 being the maximum intensity peak position is retrieved from the database. In the database, 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 .
設定部３０４は、検索部３０３によって検索された候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する。図２に例示されるマススペクトルが候補スペクトルである場合、ｍ／ｚ＝１８８、１３２、２１４、１１７、１４４が解析対象ピーク位置として設定される。
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. When the mass spectrum illustrated in FIG. 2 is the candidate spectrum, m/z=188, 132, 214, 117, 144 are set as the peak positions to be analyzed.
算出部３０５は、試料スペクトルの解析対象ピーク位置での強度に基づいて候補スペクトルに対する評価値を算出する。評価値の算出は図５Ａ、図５Ｂを用いて後述する。
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.
判定部３０６は、算出部３０５によって算出された評価値を用いて候補スペクトルに対応する物質を候補物質とするか否かを判定する。例えば評価値が予め設定された閾値以上であれば候補スペクトルに対応する物質が候補物質とされ、評価値が閾値未満であれば候補スペクトルに対応する物質が候補物質から除外される。
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.
図４を用いて、実施例１の処理の流れの一例についてステップ毎に説明する。
An example of the processing flow of the first embodiment will be explained step by step using FIG.
（Ｓ４０１）
取得部３０１は、記憶装置４から読み出したり、ネットワークアダプタ５を介して、質量分析データ処理装置１の外部から受信したりすることによって、試料のマススペクトルである試料スペクトルを取得する。 (S401)
The acquiringunit 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 .
取得部３０１は、記憶装置４から読み出したり、ネットワークアダプタ５を介して、質量分析データ処理装置１の外部から受信したりすることによって、試料のマススペクトルである試料スペクトルを取得する。 (S401)
The acquiring
（Ｓ４０２）
抽出部３０２は、Ｓ４０１で取得された試料スペクトルの最大強度ピーク位置を抽出する。 (S402)
Theextraction unit 302 extracts the maximum intensity peak position of the sample spectrum acquired in S401.
抽出部３０２は、Ｓ４０１で取得された試料スペクトルの最大強度ピーク位置を抽出する。 (S402)
The
（Ｓ４０３）
検索部３０３は、Ｓ４０２で抽出された最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを、既知の物質のマススペクトルが蓄積されるデータベースから検索する。検索されたマススペクトルは候補スペクトルとして扱われる。 (S403)
Thesearch 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.
検索部３０３は、Ｓ４０２で抽出された最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを、既知の物質のマススペクトルが蓄積されるデータベースから検索する。検索されたマススペクトルは候補スペクトルとして扱われる。 (S403)
The
（Ｓ４０４）
設定部３０４は、Ｓ４０３で検索された候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する。図５Ａに例示される候補スペクトルでは、解析対象ピーク位置としてｍ／ｚ＝１８８、１３２、１４４が設定される。 (S404)
Thesetting unit 304 sets peak positions other than the maximum intensity peak position of the candidate spectrum searched in S403 as analysis target peak positions. In the candidate spectrum illustrated in FIG. 5A, m/z=188, 132, 144 are set as the peak positions to be analyzed.
設定部３０４は、Ｓ４０３で検索された候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する。図５Ａに例示される候補スペクトルでは、解析対象ピーク位置としてｍ／ｚ＝１８８、１３２、１４４が設定される。 (S404)
The
（Ｓ４０５）
算出部３０５は、Ｓ４０１で取得された試料スペクトルから、Ｓ４０４で設定された解析対象ピーク位置での強度を取得し、取得された強度に基づいて、候補スペクトルに対する評価値を算出する。評価値は、例えば取得された強度の総和として算出される。例えば図５Ａの候補スペクトルから解析対象ピーク位置としてｍ／ｚ＝１８８、１３２、１４４が設定された場合、図５Ｂに例示される試料スペクトルからｍ／ｚ＝１８８、１３２、１４４での各強度が取得される。そして取得された強度の総和が、図５Ａの候補スペクトルに対する評価値として算出される。 (S405)
Thecalculation 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 calculated, for example, as the sum of the acquired intensities. For example, when m / z = 188, 132, 144 are set as the peak positions to be analyzed from the candidate spectrum of FIG. is obtained. Then, the sum of the acquired intensities is calculated as the evaluation value for the candidate spectrum in FIG. 5A.
算出部３０５は、Ｓ４０１で取得された試料スペクトルから、Ｓ４０４で設定された解析対象ピーク位置での強度を取得し、取得された強度に基づいて、候補スペクトルに対する評価値を算出する。評価値は、例えば取得された強度の総和として算出される。例えば図５Ａの候補スペクトルから解析対象ピーク位置としてｍ／ｚ＝１８８、１３２、１４４が設定された場合、図５Ｂに例示される試料スペクトルからｍ／ｚ＝１８８、１３２、１４４での各強度が取得される。そして取得された強度の総和が、図５Ａの候補スペクトルに対する評価値として算出される。 (S405)
The
なお評価値は、取得された強度の総和に限定されない。解析対象ピーク位置でのピーク以外のピークが試料スペクトルに含まれる場合、候補スペクトルは試料スペクトルに対して偽陽性である可能性が高い。そこで、そのような場合は評価値が減点されるようにしても良い。具体的には、試料スペクトルの解析対象ピーク位置での強度の総和から、試料スペクトルの解析対象ピーク位置以外のピーク位置での強度の総和が減じられた値が評価値として算出される。図５Ｂに例示される試料スペクトルでは、解析対象ピーク位置であるｍ／ｚ＝１８８、１３２、１４４での各強度の総和から、解析対象ピーク位置以外のピーク位置であるｍ／ｚ＝１３５、２１４での各強度の総和が減じられた値が評価値として算出される。
Note that 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. 5B, from the summation of each intensity at m / z = 188, 132, 144, which is the position of the peak to be analyzed, m / z = 135, 214, which is the peak position other than the peak position to be analyzed A value obtained by subtracting the sum of the respective intensities at , is calculated as an evaluation value.
また試料スペクトルの解析対象ピーク位置での強度に重み係数が乗じられた値の総和が評価値として算出されても良い。重み係数は、例えば候補スペクトルの解析対象ピーク位置での強度に応じて設定される。図５Ａに例示される候補スペクトルでは、ｍ／ｚ＝１８８での重み係数が最も大きく、ｍ／ｚ＝１３２、１４４での重み係数はｍ／ｚ＝１８８のものよりも小さい。すなわち候補スペクトルの解析対象ピーク位置での強度が大きいほど、大きい重み係数が設定される。このような重み係数を用いて試料スペクトルの解析対象ピーク位置での強度が加重加算されることにより、試料スペクトルと候補スペクトルが類似するほど評価値が大きくなる。
Also, 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 weighting factor is set, for example, according to the intensity at the analysis target peak position of the candidate spectrum. In the candidate spectrum illustrated in FIG. 5A, the weighting factor at m/z=188 is the largest, and the weighting factors at m/z=132, 144 are smaller than those at m/z=188. That is, the greater the intensity at the analysis target peak position of the candidate spectrum, the greater the weighting factor is set. By weighted addition of the intensity at the analysis target peak position of the sample spectrum using such a weighting factor, the more similar the sample spectrum and the candidate spectrum, the larger the evaluation value.
（Ｓ４０６）
判定部３０６は、Ｓ４０５で算出された評価値を用いて、Ｓ４０３で検索された候補スペクトルに対応する物質を候補物質とするか否かを判定する。すなわち、予め設定される閾値と評価値との比較によって、候補スペクトルに対応する物質が候補物質とされるか候補物質から除外されるかが判定される。閾値は、例えば候補スペクトルの解析対象ピーク位置での強度の総和が全体の強度の総和で除算された値に基づいて設定される。 (S406)
Using the evaluation value calculated in S405, thedetermination 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.
判定部３０６は、Ｓ４０５で算出された評価値を用いて、Ｓ４０３で検索された候補スペクトルに対応する物質を候補物質とするか否かを判定する。すなわち、予め設定される閾値と評価値との比較によって、候補スペクトルに対応する物質が候補物質とされるか候補物質から除外されるかが判定される。閾値は、例えば候補スペクトルの解析対象ピーク位置での強度の総和が全体の強度の総和で除算された値に基づいて設定される。 (S406)
Using the evaluation value calculated in S405, the
以上説明した処理の流れにより、Ｓ４０３で検索された候補スペクトルの中から偽陽性である可能性が高いものが除外されるので、偽陽性を低減することができる。
By the flow of processing described above, those with a high possibility of being false positives are excluded from the candidate spectra searched in S403, so false positives can be reduced.
以上、本発明の実施例について説明した。本発明は上記実施例に限定されるものではなく、発明の要旨を逸脱しない範囲で構成要素を変形しても良い。また、上記実施例に開示されている複数の構成要素を適宜組み合わせても良い。さらに、上記実施例に示される全構成要素からいくつかの構成要素を削除しても良い。
The embodiments of the present invention have been described above. The present invention is not limited to the above embodiments, and the constituent elements may be modified without departing from the scope of the invention. Also, a plurality of constituent elements disclosed in the above embodiments may be appropriately combined. Furthermore, some components may be deleted from all the components shown in the above embodiments.
１：質量分析データ処理装置、２：プロセッサ、３：メモリ、４：記憶装置、５：ネットワークアダプタ、６：システムバス、７：表示装置、８：入力装置、９：ネットワーク、１０：質量分析装置、１１：質量分析データベース、３０１：取得部、３０２：抽出部、３０３：検索部、３０４：設定部、３０５：算出部、３０６：判定部
1: mass spectrometry data processor, 2: processor, 3: memory, 4: storage device, 5: network adapter, 6: system bus, 7: display device, 8: input device, 9: network, 10: mass spectrometer , 11: mass spectrometry database, 301: acquisition unit, 302: extraction unit, 303: search unit, 304: setting unit, 305: calculation unit, 306: determination unit
Claims (7)
- 試料のマススペクトルである試料スペクトルを処理する質量分析データ処理方法であって、
前記試料スペクトルを取得する取得ステップと、
前記試料スペクトルの最大強度ピーク位置を抽出する抽出ステップと、
前記最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを候補スペクトルとしてデータベースから検索する検索ステップと、
前記候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する設定ステップと、
前記試料スペクトルの前記解析対象ピーク位置での強度に基づいて前記候補スペクトルに対する評価値を算出する算出ステップと、
前記評価値を用いて前記候補スペクトルに対応する物質を候補物質とするか否かを判定する判定ステップを含むことを特徴とする質量分析データ処理方法。 A mass spectrometry data processing method for processing a sample spectrum that is a mass spectrum of a sample,
an acquisition step of acquiring the sample spectrum;
an extraction step of extracting the 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;
a setting step of setting a peak position other than the maximum intensity peak position of the candidate spectrum as a peak position to be analyzed;
a calculation step of calculating an evaluation value for the candidate spectrum based on the intensity at the analysis target peak position of the sample spectrum;
A mass spectrometry data processing method, comprising a determination step of determining whether or not the substance corresponding to the candidate spectrum is a candidate substance using the evaluation value. - 請求項１に記載の質量分析データ処理方法であって、
前記算出ステップでは、前記試料スペクトルの前記解析対象ピーク位置での強度の総和が前記評価値として算出されることを特徴とする質量分析データ処理方法。 The mass spectrometry data processing method according to claim 1,
A mass spectrometry data processing method, wherein, in the calculating step, a sum of intensities at the analysis target peak positions of the sample spectrum is calculated as the evaluation value. - 請求項１に記載の質量分析データ処理方法であって、
前記算出ステップでは、前記試料スペクトルの前記解析対象ピーク位置での強度の総和から、前記試料スペクトルの前記解析対象ピーク位置以外のピーク位置での強度の総和が減じられた値が前記評価値として算出されることを特徴とする質量分析データ処理方法。 The mass spectrometry data processing method according to claim 1,
In the calculating step, a value obtained by subtracting a sum of intensities at peak positions other than the analysis target peak position of the sample spectrum from a sum of intensities at the analysis target peak position of the sample spectrum is calculated as the evaluation value. A mass spectrometry data processing method characterized by: - 請求項１に記載の質量分析データ処理方法であって、
前記算出ステップでは、前記試料スペクトルの前記解析対象ピーク位置での強度に重み係数が乗じられた値の総和が前記評価値として算出されることを特徴とする質量分析データ処理方法。 The mass spectrometry data processing method according to claim 1,
The mass spectrometry data processing method, wherein, in the calculating step, a sum of values obtained by multiplying the intensity at the analysis target peak position of the sample spectrum by a weighting factor is calculated as the evaluation value. - 請求項４に記載の質量分析データ処理方法であって、
前記重み係数は、前記候補スペクトルの前記解析対象ピーク位置での強度に基づいて設定されることを特徴とする質量分析データ処理方法。 The mass spectrometry data processing method according to claim 4,
A mass spectrometry data processing method, wherein the weighting factor is set based on the intensity of the candidate spectrum at the position of the peak to be analyzed. - 試料のマススペクトルである試料スペクトルを処理する質量分析データ処理装置であって、
前記試料スペクトルを取得する取得部と、
前記試料スペクトルの最大強度ピーク位置を抽出する抽出部と、
前記最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを候補スペクトルとしてデータベースから検索する検索部と、
前記候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する設定部と、
前記試料スペクトルの前記解析対象ピーク位置での強度に基づいて前記候補スペクトルに対する評価値を算出する算出部と、
前記評価値を用いて前記候補スペクトルに対応する物質を候補物質とするか否かを判定する判定部を備えることを特徴とする質量分析データ処理装置。 A mass spectrometry data processing device for processing a sample spectrum, which is a mass spectrum of a sample,
an acquisition unit that acquires the sample spectrum;
an extraction unit for extracting the maximum intensity peak position of the sample spectrum;
a search unit for 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;
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;
A mass spectrometry data processing apparatus, comprising: a determination unit that determines whether or not the substance corresponding to the candidate spectrum is a candidate substance using the evaluation value. - 試料のマススペクトルである試料スペクトルを処理するコンピュータで実行される質量分析データ処理プログラムであって、
前記試料スペクトルを取得する取得ステップと、
前記試料スペクトルの最大強度ピーク位置を抽出する抽出ステップと、
前記最大強度ピーク位置と同じピーク位置が最大強度であるマススペクトルを候補スペクトルとしてデータベースから検索する検索ステップと、
前記候補スペクトルの最大強度ピーク位置以外のピーク位置を解析対象ピーク位置として設定する設定ステップと、
前記試料スペクトルの前記解析対象ピーク位置での強度に基づいて前記候補スペクトルに対する評価値を算出する算出ステップと、
前記評価値を用いて前記候補スペクトルに対応する物質を候補物質とするか否かを判定する判定ステップを含むことを特徴とする質量分析データ処理プログラム。 A computer-executed mass spectrometry data processing program for processing a sample spectrum, which is a mass spectrum of a sample,
an acquisition step of acquiring the sample spectrum;
an extraction step of extracting the 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;
a setting step of setting a peak position other than the maximum intensity peak position of the candidate spectrum as a peak position to be analyzed;
a calculation step of calculating an evaluation value for the candidate spectrum based on the intensity at the analysis target peak position of the sample spectrum;
A mass spectrometry data processing program, comprising a determination step of determining whether or not the substance corresponding to the candidate spectrum is a candidate substance using the evaluation value.
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| WO2018173223A1 (en) * | 2017-03-23 | 2018-09-27 | 株式会社島津製作所 | Mass spectrometer and chromatographic mass spectrometer |
| US20210062257A1 (en) * | 2018-02-28 | 2021-03-04 | Northeastern University | Jettison-ms for nucleic acid species |
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| JP2001249114A (en) * | 1999-12-27 | 2001-09-14 | Hitachi Ltd | Mass spectrometry and mass spectrometer |
| JP2011209062A (en) * | 2010-03-29 | 2011-10-20 | Mitsui Eng & Shipbuild Co Ltd | Secondary analysis method of mass spectrum data, and secondary analysis system of the same |
| JP2017227542A (en) * | 2016-06-23 | 2017-12-28 | 株式会社島津製作所 | Mass analysis data processing device, mass analysis device, mass analysis data processing method, and mass analysis data processing program |
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