JPH04138327A - Processing method for measured spectrum data - Google Patents
Processing method for measured spectrum dataInfo
- Publication number
- JPH04138327A JPH04138327A JP26225690A JP26225690A JPH04138327A JP H04138327 A JPH04138327 A JP H04138327A JP 26225690 A JP26225690 A JP 26225690A JP 26225690 A JP26225690 A JP 26225690A JP H04138327 A JPH04138327 A JP H04138327A
- Authority
- JP
- Japan
- Prior art keywords
- peak
- value
- true
- level
- width
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Granted
Links
- 238000003672 processing method Methods 0.000 title claims 2
- 238000001228 spectrum Methods 0.000 title description 4
- 238000001514 detection method Methods 0.000 claims description 7
- 238000005259 measurement Methods 0.000 claims description 4
- 230000003595 spectral effect Effects 0.000 claims description 4
- 230000000630 rising effect Effects 0.000 description 18
- 238000000034 method Methods 0.000 description 5
- 238000004949 mass spectrometry Methods 0.000 description 2
- 238000001819 mass spectrum Methods 0.000 description 2
- 230000008569 process Effects 0.000 description 2
- 238000005070 sampling Methods 0.000 description 2
- 238000000441 X-ray spectroscopy Methods 0.000 description 1
- 238000002083 X-ray spectrum Methods 0.000 description 1
- 230000009471 action Effects 0.000 description 1
- 210000003323 beak Anatomy 0.000 description 1
- 230000008859 change Effects 0.000 description 1
- 238000007796 conventional method Methods 0.000 description 1
- 230000007423 decrease Effects 0.000 description 1
- 230000003247 decreasing effect Effects 0.000 description 1
- 230000000694 effects Effects 0.000 description 1
- 238000004993 emission spectroscopy Methods 0.000 description 1
- 230000006870 function Effects 0.000 description 1
- 230000008676 import Effects 0.000 description 1
Landscapes
- Investigating Or Analysing Materials By Optical Means (AREA)
- Electron Tubes For Measurement (AREA)
- Spectrometry And Color Measurement (AREA)
- Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
Abstract
Description
【発明の詳細な説明】
(産業上の利用分野)
本発明は質量分析0分光分析等で得られたスペクトルデ
ータからピークを検出する方法に関する。DETAILED DESCRIPTION OF THE INVENTION (Industrial Application Field) The present invention relates to a method for detecting peaks from spectral data obtained by mass spectrometry, etc.
(従来の技術)
質量分析、X線分光分析2発光分光分析等では、質量ス
ペクトルとか特性X線スペクトル、輝線スペクトル等で
ピーク位置は予め決まっているので、測定されたスペク
トルデータから、その位置にピークがあるかないか、あ
ればそのピークの強さは回加と云うことがデータ処理の
内容となる。(Prior art) In mass spectrometry, X-ray spectroscopy, 2-emission spectroscopy, etc., the peak position is determined in advance in the mass spectrum, characteristic X-ray spectrum, emission line spectrum, etc., so the position can be determined from the measured spectrum data. The content of data processing is whether there is a peak or not, and if so, the strength of that peak is called repetition.
従来、測定されたスペクトルデータからピークの有無を
検索するには、予めピーク位置の表を作っておき、実測
データ上でそのピーク位置を中心とする適当な質量幅或
は波長範囲を設定して、その範囲内で測定値の最大値を
求めると云う方法を用いていた。Conventionally, in order to search for the presence or absence of a peak from measured spectrum data, a table of peak positions is created in advance, and an appropriate mass width or wavelength range centered around the peak position is set on the actual measurement data. The method used was to find the maximum value of the measured value within that range.
しかしこのような従来方法では、設定した範囲内に最大
値があればピーク有りとして、その最大値をピーク強度
とするので、単なるノイズをピークと誤認したり、この
ような誤認を避けるため設定範囲をせまくすると、ピー
ク位置がずれた場合、ピークが検出されなかったり、ピ
ーク強度を実際より低く認定したりすると云う問題があ
った。However, in this conventional method, if there is a maximum value within the set range, it is assumed that there is a peak, and that maximum value is taken as the peak intensity. If the peak position is narrowed, there is a problem that if the peak position shifts, the peak may not be detected or the peak intensity may be recognized as being lower than it actually is.
(発明が解決しようとする課題)
本発明は上述した従来のピーク検出方法の問題点を解消
しようとするものである。(Problems to be Solved by the Invention) The present invention aims to solve the problems of the conventional peak detection method described above.
(課題を解決するための手段)
予めピーク立上り検出レベルBおよび、ピーク@1こ関
する定数W1を設定しておきピーク検出を行って一つの
ピークが検出されたとき、そのピークの立下り側におい
て、測だ値が単調に上記設定レベルB以下に下がったと
きは上記ピークを真のピークとし、レベルBまで下がら
ないうちに極小を経過したときは、その極小値が」上記
ピークの所定分の1以上のレベルであるとき、および上
記極小値の位置からピーク幅方向に上記W1以上離れる
前に上記ピークに所定係数を掛けた値以上になるときは
上記ピークを真のピークとしないことにした。(Means for solving the problem) A peak rising detection level B and a constant W1 related to peak @1 are set in advance, and when peak detection is performed and one peak is detected, on the falling side of the peak , when the measured value monotonically falls below the set level B, the above peak is regarded as the true peak, and when it reaches a minimum before falling to level B, the minimum value becomes ``a predetermined portion of the above peak. When the level is 1 or higher, and when the peak becomes equal to or higher than the value obtained by multiplying the peak by a predetermined coefficient before it is more than W1 away from the position of the minimum value in the peak width direction, the peak is not considered to be a true peak. .
(作用)
本発明の特徴はピークが検出されたとき、その立下り側
の測定値の変化の仕方のパターンによって検出されたピ
ークが真のピークか真のピークに乗ったノイズピークか
を判定するものである。(Operation) The feature of the present invention is that when a peak is detected, it is determined whether the detected peak is a true peak or a noise peak riding on the true peak based on the pattern of changes in the measured value on the falling side. It is something.
立下り側で単調にピークの立上り検出レベルB以下に下
がるときはピークは真のピークとする。When the peak falls monotonically below the peak rising detection level B on the falling side, the peak is considered to be a true peak.
ピーク通過後Bまで下がらないうちに極小値を経過する
、つまり測定値がピーク通過後また直ぐに上昇に転じた
とき、検出されたピークが真のピークかノイズかを次の
ようにして検査するのである。測定値が検出されたピー
クの所定数分の−例えば1/2以下にならないうちに上
昇するような場合はノイズビークとする。検出されたピ
ークの高さの1/2以下に下がった所で上昇に転する場
合を二つに分けて、極小通過後所定幅内で先に検出され
たピークに適宜係数例えば1を掛けた値以上になるとき
は検出されたピークの後に真のピークがある筈であり、
先に検出されたピークをノイズとする。その伯の場合は
検出されたピークを真のピークとするのである。この方
法では検出されたピークの立下りを調べているが、これ
は次のピークの立上りを調べているのと同じで、真のピ
ークの立上り側に乗っているノイズビークを排除てきる
と共に立下り側のノイズも排除できることになる。When the measured value passes the peak and reaches a minimum value before falling to B, that is, when the measured value begins to rise again immediately after passing the peak, check whether the detected peak is a true peak or noise as follows. be. If the measured value increases before it becomes equal to or less than a predetermined number of detected peaks, for example, 1/2, it is determined to be a noise peak. The case where the peak starts to rise when it drops to 1/2 or less of the height of the detected peak is divided into two, and the peak detected first within a predetermined width after passing through the minimum is multiplied by an appropriate coefficient, for example, 1. When the value exceeds the value, there must be a true peak after the detected peak,
The peak detected first is treated as noise. In that case, the detected peak is considered the true peak. In this method, the falling edge of the detected peak is checked, but this is the same as checking the rising edge of the next peak.It eliminates noise beaks on the rising side of the true peak, and also This means that side noise can also be eliminated.
(実施例)
まず予め3つのパラメータB、Wl、W2を設定してお
(。第1図に示すように、Bは測定値がその値を超えた
点を仮のピーク立上り点roとするピーク立上り判別闇
値である。W2はピークの立上りからピーク中心までの
幅を表わす値である。Wlもピーク幅を表わす値である
が、Wl。(Example) First, three parameters B, Wl, and W2 are set in advance. It is a rising discrimination darkness value. W2 is a value representing the width from the rising edge of the peak to the peak center. Wl is also a value representing the peak width.
W2の使い分けは後述する。第1図でピークPの中心位
置をIa、中心におけるピーク高さを八とすると、仮の
ピーク立上り点rOからIaまでの距離(Ia−1o)
がW2より大なる場合、l5W2=Icをピーク立上り
点とし、(Ia−10)<W2ならIoをピーク立上り
点とする。The proper use of W2 will be described later. In Figure 1, if the center position of peak P is Ia and the peak height at the center is 8, then the distance from the tentative peak rising point rO to Ia (Ia-1o)
When is larger than W2, l5W2=Ic is set as the peak rising point, and when (Ia-10)<W2, Io is set as the peak rising point.
従ってW’2はピークの立上り点から立下り点までの幅
の1/2に設定しておく。このようにしてビ−クの立上
りからピーク中心までが一応検出されたが、本発明はこ
\で直ちにピークPを真のピークとしないでピークの立
下り側を検査して、Pが真のピークか否か判別する所に
特徴がある。Therefore, W'2 is set to 1/2 of the width from the rising point to the falling point of the peak. In this way, the range from the rise of the peak to the center of the peak was detected, but the present invention does not immediately determine the peak P as the true peak, but instead inspects the falling side of the peak to confirm that P is the true peak. It is unique in determining whether it is a peak or not.
ピークの立上りtoが検出され、測定値の極大値Aが検
出されると、その後測定値は低下するが、その下がり方
は第1図にa、b、cで示す3通りがある。まずピーク
中心1a通過後測定値が単調にBのレベル以下に下がる
Cの場合で、この場合Pは一つのピークでIaがその中
心位置と判定される。aはピーク中心を過ぎた後、測定
出力が一つの識別レベル例えばA/′2より下がらずに
再び上昇する場合で、この場合Pはノイズビークとして
、Iaより以後の所で極大を探す。みして極大ViDが
見出されれば、このDに関して上述した所と同じことを
繰り返す。即ち極大値りの位置IdからW2の幅をとっ
てIc’をピークDの立上り点とする。測定値が極大値
Aを過ぎた後、識別レベルA/2より下がり、しかもレ
ベルBに達する前に再び増加に転じたbの場合、以下の
判定動作によって、パラメータW1を使ってPをピーク
とするかノイズとするか判定する。When the rising to of the peak is detected and the maximum value A of the measured value is detected, the measured value decreases thereafter, and there are three ways of decreasing as shown by a, b, and c in FIG. 1. First, there is a case C in which the measured value monotonically drops below the level of B after passing through the peak center 1a. In this case, P is determined to be one peak and Ia is determined to be its center position. a is a case where, after passing the peak center, the measured output rises again without falling below one discrimination level, for example, A/'2; in this case, P is a noise peak, and the maximum is searched for after Ia. If the maximum ViD is found, the same process as described above regarding this D is repeated. That is, a width of W2 is taken from the position Id of the maximum value, and Ic' is the rising point of the peak D. In the case of b, where the measured value falls below the discrimination level A/2 after passing the local maximum value A and starts to increase again before reaching level B, the following judgment operation is used to set P to the peak using parameter W1. Determine whether it is noise or noise.
上述したbの場合は更に3つの場合に分けられる。第2
図にその3つの場合を示す。bの場合レベルBより上に
極小点Cが存在する。fi小小点0置置rbとする。t
bを起点として幅W1を設定し、W1以内に測定値が極
大値Aを超ずdの場合、Pをピークとみなさず、更に極
大値Eを検出し、先のaの場合と同様の処理をする。幅
W1の範囲内で極大値がなく、Aの値も超えないeの場
合、Pを独立のピークとする。eの場合で、更に極大値
の検出を続けて極大値Fを検出したときは、そのピーク
について」二連した所と同じ動作でFが真のピークか否
か判定する。極小値Cを過ぎた後、測定値がWlの範囲
でA/2より低いピークを示したfの場合、もちろんP
は真のピークと判定され、再び極小値があるか、そのま
\BB以下なるか調べる。Case b mentioned above can be further divided into three cases. Second
The figure shows the three cases. In the case of b, a minimum point C exists above level B. Set fi small dot to 0 and set rb. t
Set the width W1 with b as the starting point, and if the measured value does not exceed the maximum value A within W1 and d, do not consider P as a peak, further detect the maximum value E, and perform the same process as in the case of a above. do. In the case of e which has no maximum value within the range of width W1 and does not exceed the value of A, P is taken as an independent peak. In the case of e, when the local maximum value F is detected after further detection of local maximum values, it is determined whether F is a true peak or not using the same operation as in the two consecutive cases for that peak. If, after passing the minimum value C, the measured value shows a peak lower than A/2 in the range of Wl, then of course P
is determined to be a true peak, and it is checked whether there is a local minimum value again or whether it remains below \BB.
以上を整理すると、第1図のピークPが真のピークと判
定されるのは、第1図のCの場合、bの場合における第
2図efの場合で、第1図aおよびbの場合のdではP
はピークとみなさない。第3図は以上の動作をフローチ
ャートで示したものである。To summarize the above, the peak P in Figure 1 is determined to be a true peak in the case of C in Figure 1, in the case of Figure 2 ef in case b, and in the case of a and b in Figure 1. In d of P
is not considered a peak. FIG. 3 is a flowchart showing the above operation.
パラメータWl、W、2.Bを設定(イ)し、測定を開
始、一定間隔で測定値をサンプリングしメモリに取込み
(ロ)、測定が終了したらピーク検索動作に移る。まず
測定データを端から順に一点ずつ読出しくハ)、測定値
がBを超えたか判定(ニ)シ、超えたらそのときのサン
プリング点IOを仮の立上り点としくホ)、更に一点ず
つ読出しを続け(へ)、極大を探しくト)、極大値が検
出されたらそのときのサンプリング位置1aと極大値A
を記憶しくヂ)、−点ずつ測定値を読出しくす)で、測
定値がB以下になったか(ヌ)、極小が検出されたか(
ル)を順次点検し、(ヌ)のステップで測定値がB以下
に下がったら、これは第2図Cの場合で、動作はXに行
き、(X−イ)のステップでIa−1o>W2ならば(
Ia−W2)−1cを求め(X−口)、ピークPを真の
ビ一りとして、ICを立上り点、Iaをピーク中心、A
をピーク強度として登録(X−ハ)して動作は(へ)の
ステップに戻って次のピークの検出を行い、(X−イ)
のステップがNoの場合はピークPを真のピークとして
Ioをピーク立上り、Iaをピーク中心、八をピーク強
度として登録して動作は(へ)のステップに戻って次の
ピーク検出を行う。(ル)のステップがYESになった
ら、これは第1図a、))の場合で動作はYに行き、(
Y−イ)のステップで極小値がΔ/2より大なるときは
第1図aの場合であり、(ヂ)のステップのIa、Aの
記憶を消し、動作は(へ)のステップに戻る。(Y−イ
)のステップがNoの場合、−点ずつデータを読出しく
Y−口)、極小からの読出し点数が輻W1相当を過ぎた
かヂエック〈Y−ハ)し、Noなら測定値がA以上か調
べ(Y−二)、NOなら読出したデータが極大か調べ(
Y−ホ)、ステップ(Y−ハ)がYESになったら第2
図eの場合で、動作はXへ行き、(Y−二)のステップ
がYESになった場合は、第2図dの場合で、(チ)の
ステップのI a 、Aの記憶を消し、Ibを立上り点
として動作は(へ〉に戻る。(Y−ホ)のステップがY
ESになるのは第2図fの場合で、動作は(す)に戻る
。Parameters Wl, W, 2. Set B (a), start measurement, sample measured values at regular intervals and import them into memory (b), and when the measurement is finished, move on to peak search operation. First, read out the measured data one point at a time from the end (c), determine whether the measured value exceeds B (d), and if it does, set the sampling point IO at that time as a temporary rising point e), and then read out one point at a time. Continue to search for the maximum value), and when the maximum value is detected, select the sampling position 1a and the maximum value A at that time.
, read out the measured values point by point), and check whether the measured value is below B (nu) or whether a local minimum has been detected (
If the measured value falls below B in step (N), this is the case in Figure 2 C, and the operation goes to X, and in step (X-I), Ia-1o> If it is W2 (
Find Ia-W2)-1c (X-port), take the peak P as the true Bi, IC is the rising point, Ia is the peak center, A
is registered as the peak intensity (X-c) and the operation returns to step (to) to detect the next peak, (X-i)
If step is No, the peak P is set as the true peak, Io is registered as the peak rise, Ia is the peak center, and 8 is registered as the peak intensity, and the operation returns to step (to) to detect the next peak. If step (l) becomes YES, this is the case of Figure 1 a, )), and the operation goes to Y, and (
When the minimum value is greater than Δ/2 in step Y-A), it is the case in Figure 1 a, and the memory of Ia and A in step (J) is erased, and the operation returns to step (B). . If the step (Y-A) is No, read out the data point by point (Y-Exit), check whether the number of read points from the minimum has passed the equivalent of W1 (Y-H), and if No, the measured value is A. Check if it is above (Y-2), and if NO, check if the read data is maximum (
Y-ho), step (Y-ha) is YES, then the second
In the case of figure e, if the action goes to The operation returns to (to) with Ib as the rising point.The step of (Y-ho) is Y
ES occurs in the case f in Figure 2, and the operation returns to (S).
上述実施例でW2はピークの立」ユリ点を決定するのに
用いられるパラメータで、第1図a、第2図dの場合始
めに測定値がレベルBを超えた点IOをピーク立上りと
することはできないので、ピーク中心から遡ってW2の
点をピーク立上りとするのである。従ってW2はピーク
の幅のl 、、、/ 2に設定しておく。四重桶型質量
分析計による質量スペクトルではピーク幅は質量によら
ず一定なので、W2は一定値である。ピーク幅がピーク
位置とか強度によって変化する場合、位置とか強度の関
数としてW2を設定しておく。Wlは測定値が極大を超
えたとき、その極大が真のピークか否かを検討するのに
用いられるもので、これは大きく設定してお(と、ピー
クをノイズと判定する場合が増し、小さく設定すると、
真のピークと判定する場合が増すが、W2より稍小さく
設定しておくのが適当である。In the above embodiment, W2 is a parameter used to determine the peak rising point, and in the case of Figures 1a and 2d, the point IO where the measured value first exceeds level B is defined as the peak rising point. Since it is not possible to do this, the point W2 is determined as the rising edge of the peak from the center of the peak. Therefore, W2 is set to l,.../2 of the peak width. In a mass spectrum obtained by a quadruple barrel mass spectrometer, the peak width is constant regardless of the mass, so W2 is a constant value. When the peak width changes depending on the peak position or intensity, W2 is set as a function of the position or intensity. When a measured value exceeds a maximum, Wl is used to consider whether or not that maximum is a true peak.If you set it to a large value, the chances of the peak being judged as noise increases. If you set it small,
Although the number of cases in which it is determined to be a true peak increases, it is appropriate to set it slightly smaller than W2.
(発明の効果)
本発明は単なる極大値検出だけでピークを検出するので
はなく、ピークの立下り側の測定値の変化形態によって
検出された極大値が真のピークかノイズかを検討して真
のピークか否か判定するので、信頼性の高いスペクトル
データが得られ、ピーク強度だけでな(、ピーク立上り
点も決めているので、ピーク面積を求めることにより更
にスペクトルデータの信頼性を」−げることかできる。(Effects of the Invention) The present invention does not detect peaks by simply detecting maximum values, but also considers whether the detected maximum value is a true peak or noise based on the form of change in the measured value on the falling side of the peak. Since it determines whether it is a true peak or not, highly reliable spectral data can be obtained, and the reliability of the spectral data can be further improved by determining the peak area (as the peak rise point is also determined). - I can do things like that.
第1図は本発明を説明するグラフ、第2図も本発明を説
明するグラフ、第3図は本発明の一実施例の動作のフロ
ーヂャ−1・である。
代理人 弁理士 縣 浩 介
■FIG. 1 is a graph for explaining the present invention, FIG. 2 is also a graph for explaining the present invention, and FIG. 3 is a flowchart 1 of the operation of an embodiment of the present invention. Agent: Patent Attorney Kosuke Agata■
Claims (1)
る定数W1を設定しておき、ピーク検出を行って一つの
ピークが検出されたとき、そのピークの立下り側におい
て、測定値が単調に上記設定レベルB以下に下ったとき
は上記ピークを真のピークとし、レベルBまで下がらな
いうちに極小を経過したときは、その極小値が上記ピー
クの所定分の1以上のレベルであるとき、および上記極
小値の位置からピーク幅方向に上記W1以上離れる前に
上記ピークに所定係数を掛けた値以上になるときは上記
ピークを真のピークとしないことを特徴とするスペクト
ル測定データ処理方法。A peak rise detection level B and a constant W1 related to the peak width are set in advance, and when peak detection is performed and one peak is detected, the measured value on the falling side of that peak is monotonically returned to the above set level B. When the peak falls below the level B, the above peak is regarded as the true peak, and when the minimum value has passed before falling to level B, the minimum value is at least one predetermined fraction of the above peak, and the above minimum value A spectral measurement data processing method characterized in that the peak is not regarded as a true peak if the peak becomes equal to or more than a value obtained by multiplying the peak by a predetermined coefficient before the peak is separated from the position by more than W1 in the peak width direction.
Priority Applications (1)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
JP26225690A JPH07117457B2 (en) | 1990-09-28 | 1990-09-28 | Spectral measurement data processing method |
Applications Claiming Priority (1)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
JP26225690A JPH07117457B2 (en) | 1990-09-28 | 1990-09-28 | Spectral measurement data processing method |
Publications (2)
Publication Number | Publication Date |
---|---|
JPH04138327A true JPH04138327A (en) | 1992-05-12 |
JPH07117457B2 JPH07117457B2 (en) | 1995-12-18 |
Family
ID=17373254
Family Applications (1)
Application Number | Title | Priority Date | Filing Date |
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JP26225690A Expired - Fee Related JPH07117457B2 (en) | 1990-09-28 | 1990-09-28 | Spectral measurement data processing method |
Country Status (1)
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JP (1) | JPH07117457B2 (en) |
Cited By (3)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
JP2003166881A (en) * | 2001-11-30 | 2003-06-13 | Gigaphoton Inc | Wavelength detection device and laser device using it |
JP2009128035A (en) * | 2007-11-20 | 2009-06-11 | Nippon Telegr & Teleph Corp <Ntt> | Spectrum analysis method and program |
JP2009281792A (en) * | 2008-05-20 | 2009-12-03 | Dai Ichi High Frequency Co Ltd | Fbg light spectrum analyzer |
Families Citing this family (1)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
US6445192B1 (en) * | 2000-04-04 | 2002-09-03 | Rosemount Inc. | Close proximity material interface detection for a microwave level transmitter |
-
1990
- 1990-09-28 JP JP26225690A patent/JPH07117457B2/en not_active Expired - Fee Related
Cited By (3)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
JP2003166881A (en) * | 2001-11-30 | 2003-06-13 | Gigaphoton Inc | Wavelength detection device and laser device using it |
JP2009128035A (en) * | 2007-11-20 | 2009-06-11 | Nippon Telegr & Teleph Corp <Ntt> | Spectrum analysis method and program |
JP2009281792A (en) * | 2008-05-20 | 2009-12-03 | Dai Ichi High Frequency Co Ltd | Fbg light spectrum analyzer |
Also Published As
Publication number | Publication date |
---|---|
JPH07117457B2 (en) | 1995-12-18 |
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