JPS62226050A - Peak searching method for two-dimensional data - Google Patents

Abstract

PURPOSE:To automatically execute peak search by deriving an intensity difference data of a notice point and eight adjacent points, recognizing this notice point as a peak in case when all codes of the difference data are equal, and executing this processing with regard to a two-dimensional data. CONSTITUTION:In an NMR (nuclear magnetic resonance) device 1, a time area data which is obtained by a series of measurements is transformed 2 into a two-dimensional data of a frequency area, and the obtained two-dimensional data is stored 3. Also, a peak detecting processor 4 reads out an optional notice point which is stored 3, for instance, a intensity data I2-3 of P2-3, and also, reads out the respective intensity data I1-2-I1-4, I2-2, I2-4, and I3-2-I3-4, as well, with regard to eight adjacent points P1-2-P1-4, P2-2, P2-4, P3-2-P3-4, being adjacent to said notice point. Subsequently, a intensity difference of the notice point and eight adjacent points is derived, and in case when all codes of the difference data are equal, this notice point is recognized as a peak, and a peak data is stored 5. Such processing is executed two-dimensionally, and when a position data is printed out to an output device 6 such as a printer, etc., based on the peak data, a peak search can be executed automatically.

Description

DETAILED DESCRIPTION OF THE INVENTION [Industrial Application Field] The present invention relates to a peak search method in two-dimensional data such as two-dimensional nuclear magnetic resonance (2ONMR) spectral data.

[Prior Art] A new measurement technique for nuclear magnetic resonance is the 2DNMR method. The spectrum obtained by this 2DNMR method is Fl
- Analyze the spectrum based on the position of the signal peak appearing on the two-dimensional coordinate plane of F2. Conventionally, this two-dimensional spectrum is displayed using a stacked plot display method as shown in Figure 6(a), a contour line (isointensity line) display method as shown in Figure 6(b), etc., and analyzed. The person used to know the position of each peak from the two-dimensional spectrum displayed in this way and performed analysis based on that.

As a method for recognizing peak positions, the contour line display method is as follows.
The method used is to gradually raise the cut level of the isoline for each peak and find the position when the cut becomes a point. In the stacked plot display method, a ruler etc.
, a method is used in which the coordinates of each peak are read by moving the peak along the F2 axis.

[Problems to be solved by the invention] Such conventional peak recognition methods have problems such as it takes a long time to recognize peak positions, and the recognition accuracy of peak positions varies depending on the level of skill. be.

Furthermore, recently, attempts have been made to process 2DNMR spectrum data using a computer and automatically perform structural analysis of a sample. In the preliminary stage of this analysis work, 2
Peak position information must be obtained from the dimensional spectrum, but it is impossible to use a computer to perform the same method that has traditionally been performed by humans.

The present invention has been made in view of the above points, and an object of the present invention is to provide a method that can automatically and accurately search for peaks from two-dimensional data.

[Means for solving the problem] In order to achieve this objective, the peak search method of the present invention calculates (a) a point of interest and the point of interest from a group of two-dimensional data having two-dimensional coordinate information and intensity information. Read the intensities of eight adjacent points adjacent to and surrounding the point of interest, (b) find the difference data between the intensity of the point of interest and the intensity of the adjacent points, (c) the signs of the difference data are all the same. In this case, the point of interest is recognized as a peak, its coordinates and intensity are stored in a peak file, and (d) steps (a) to (c) above are performed for all of the group of two-dimensional data. .

[Operation] In the peak search method of the present invention, intensity data of a point of interest,
Read out the intensity data of 8 adjacent points adjacent to the point of interest and surrounding the point of interest, find the difference data between the intensity of the point of interest and the intensity of the adjacent points, and if the signs of this difference data are all the same Since this point of interest is recognized as a peak and this process is performed on all two-dimensional data, it is possible to automatically perform a peak search in a short time.

Hereinafter, one embodiment of the present invention will be explained in detail using the drawings.

[Example] FIG. 1 is a schematic diagram showing an example of an apparatus for implementing the peak search method according to the present invention. In the figure, 1 is an NMR device, 2 is a Fourier transform device, 3 is a storage device for storing two-dimensional data obtained by Fourier transform, 4 is a peak search device, 5 is a peak data file storage device, and 6 is a plotter or printer. It is an output device such as.

At the groove bottom, time-domain data obtained by a series of measurements in the NMR device 1 is sent to a Fourier transform device, subjected to two-dimensional Fourier transform, and converted into two-dimensional frequency-domain data.

The obtained two-dimensional data is, for example, two-dimensional as shown in Figure 2.
512x512 points P1-1 to P512-51 within the orthogonal coordinates given by the two frequency axes Fl and F2
2 is stored in the storage device 3 as intensity data 11-1 to l 512-512.

Then, the peak search processing device 4 processes an arbitrary point of interest stored in the storage device 3, for example, intensity data I of F2-3.
2-3, and eight adjacent points P1-2, Pl-3, adjacent to and surrounding this point of interest.
Pi-4, P2-2, F2-4, F3-2.

Each strength data 1t for F3-3 and F3-4
-2゜H-3, 11-4, [2-2, I2-4, 1
3-2, [3-3, 13-4 are also read.

The procedure of the peak search process after this readout will be explained using FIG. 3.

As described above, when intensity data for a total of 9 points including the point of interest and its adjacent points are read out (step ■), it is determined whether the intensity of the point of interest (absolute value>lI2-31 is greater than the threshold value) is carried out in step (■). ), in the case of NO, it is determined that there is no peak, and the process returns to step (2), and the focus point is shifted to the next point.

If Yes, the sign of the intensity data at the point of interest is determined (step ■).

If the sign is +, the difference between the intensities of 8 adjacent points is 11-2
-12-3. 11-3-12-3. 11-4-12
.about.3, .

Even if the sign is - in step ■, the difference between the intensities of the eight adjacent points is 11-2-12-3, I 1-3- I2-
3.

11-4-12-3, . . . and check whether the signs of the eight difference data obtained are all positive (step ①).

By the way, obtaining the difference data between the point of interest and the adjacent points as described above means comparing the intensity of the central point in the 3×3 matrix with the intensities of the eight adjacent points surrounding that point. When the point of interest is a peak, the intensity of the point of interest is either greater (in the case of a positive peak) or smaller (in the case of a negative peak) than the intensities of all adjacent points. Therefore, if the point of interest is a peak, the above difference The signs of the data are all the same, negative (positive peak) in the case of step ■, positive (negative peak) in the case of step ■.The fact that even one sign is different is an important point. This means that the points are adjacent points.

Therefore, if the result of checking the sign in step (2) or (2) is No, it is determined that the point of interest is not a peak, and the process returns to step (2) to move the point of interest to the next point.

On the other hand, if Yes, the point of interest is determined to be a peak, so register the coordinates and intensity of this point of interest in the peak data file (step ■), then return to step ■, and move the point of interest to the next point. Move to.

Step 5 by moving the focus point sequentially through steps
By repeating 12×512 times, peak search can be performed for a group of two-dimensional spectral data.

Note that when the point of interest is the outermost point of the coordinates as shown in FIG. 4, there are actually only five or three adjacent points.

In such a case, the above processing may be performed by regarding the data of other adjacent points that do not exist as zero.

Also, if you move the point of interest to the next point one by one, 6 of the 9 data points required for processing the next point of interest have already been read into the peak search device during the processing of the previous point of interest. Therefore, it is only necessary to newly read data from the storage device W13 at three points, and the time period for reading can be shortened.

After completing such a peak search, if you send the peak data stored in the peak data file to the automatic structure analysis device,
Structural analysis can be performed automatically.

Also, based on this peak data, for example, as shown in Figure 5(a), a diagram with marks such as x's placed at the peak positions can be drawn using a plotter, or a diagram can be drawn using a printer as shown in Figure 5(b). Once the position data of all peaks is generated, the analyst can start the analysis based on this data.

[Effects] As detailed above, according to the present invention, a method is realized that can automatically and accurately perform a peak search for two-dimensional data.

[Brief explanation of drawings]

FIG. 1 is a schematic diagram showing an example of an apparatus for implementing the peak search method according to the present invention, FIG. 2 is a diagram for explaining two-dimensional spectral data stored in a storage device, and FIG.
The figure is a flowchart to explain the operation of the peak search processing device, Figure 4 is a diagram to explain the number of adjacent points when the point of interest is the outermost coordinate, and Figure 5 is the output to the output device. FIG. 6, which shows zero, is a diagram for explaining the stacked plot display method and the contour line display method. 1: NMR device 2: Fourier transform device 3: Storage device 4: Peak search device 5: Peak data file storage device 6: Output device

Claims (1)

[Claims] From a group of two-dimensional data having two-dimensional coordinate information and intensity information, (a) reading out the intensities of a point of interest and eight adjacent points adjacent to and surrounding the point of interest; b) Find the difference data between the intensity of the point of interest and the intensity of the adjacent point, (c) If the signs of the difference data are all the same, recognize the point of interest as a peak and save its coordinates and intensity to a peak file. and (d) performing the above (a) to (c) on all of a group of two-dimensional data.