JPS62124450A - Automatic base line correction system for nmr spectrum - Google Patents

Abstract

PURPOSE:To decide a signal free area securely and to automatically perform a base line correction by utilizing NMR information during analysis. CONSTITUTION:It is judged that the interval between adjacent peaks is one peak group B when less than a value J or a signal free area when more than the value J. A point setting processing part 4 judges another signal free area C from the separated peak group B and sets several collection points A in the signal free area C. A base line correction processing part 5 generates a corrected base line based on the set collection points A to correct the base line of NMR spectrum data.

Description

[Detailed Description of the Invention] [Field of Industrial Application] The present invention is applicable to
NM that automatically corrects the baseline of the R spectrum
The present invention relates to an automatic baseline collection method for R spectra.

[Conventional technology]

FIG. 5 is a diagram showing an example of a conventional general system configuration for processing an NMR spectrum, and FIG. 6 is a diagram for explaining a conventional baseline collection method.

In FIG. 5, 11 is a CPU, 12 is a main storage device, 1
3 is an auxiliary storage device, 14 is a CRT, and 15 is an analyzer. FID (Free Induction D) captured by an analysis device 15 such as a spectrometer
The ecay) signal is Fourier transformed by the CPU II and displayed on the CRT 14 as NMR spectrum data. Normally, this NMR spectrum data has drifts and undulations from the atmosphere as shown in FIG. 6 for various reasons. Conventionally, to deal with such drifts and undulations, the operator's eyes have been used to detect signal-free areas on the screen of a CRT 14 using a light ben.
In other words, select collection points like the black dots shown in Figure 6 in a signal-free region with no peaks, interpolate between these points using some method to generate a baseline, and use this baseline as raw data (NMR spectrum). Baseline collection is performed by subtracting from the data).

[Problem that the invention seeks to solve]

However, the manual operation described above is
As measurement automation progresses, various problems arise, and in particular, other automatic processing may become meaningless during unmanned measurements. In addition, in the subsequent integration process, as shown in Figure 6 (bl), the baseline component is added to the integral value, causing an error in the integral value, which may make accurate constant N?111 impossible. The manual processing to remove this error is quite difficult and requires repeating the process to remove the error for each integral interval, so its accuracy also varies depending on the operator, and the more negative the operator is, the larger the error becomes.

The present invention is intended to solve the above problems, and aims to provide an automatic baseline collection method for NMR spectra that automatically performs baseline collection and reduces the burden on the operator. It is something to do.

[Means for solving problems]

To this end, the automatic baseline collection method for NMR spectra of the present invention includes a table in which coupling constants are registered for determining the correlation between adjacent peaks, and refers to the table based on NMR information at the time of analysis. A coupling constant is set, a peak is detected from the NMR spectrum data, a signal-free region without a peak is determined, a collection point is set in the signal-free region, a correction baseline is generated, and the correction is performed from the NMR spectrum data. This method is characterized by correcting the baseline by subtracting the baseline.

[Effect]

In the automatic baseline collection method for NMR spectra of the present invention, by registering predetermined coupling constants in a table, peaks are automatically detected from NMR spectrum data, and peak groups and peak-free signals are detected from the peak data. Free area determination is performed.

Then, a corrected baseline is generated in the signal-free region, and the baseline is corrected by subtracting the corrected baseline from the NMR spectrum data.

〔Example〕

Examples will be described below with reference to the drawings.

FIG. 1 is a diagram showing the system configuration of one embodiment of the automatic baseline collection method for NMR spectra according to the present invention, FIG. 2 is a diagram for explaining peak group separation processing, and FIG.
The figure is a diagram for explaining the flow of processing by the system shown in FIG. 1, and FIG. 4 is a diagram for explaining collection point setting processing.

In FIG. 1, 1 is a data storage section, 2 is a peak detection processing section, 3 is a peak group separation processing section, 4 is a point setting processing section, 5 is a baseline correction processing section, 6 is a coupling constant setting section, and 7 is a Show table.

The data storage unit 1 stores FID (Free Induct) data taken in by an analysis device such as a spectrometer.
i.

The NMR spectrum data obtained by Fourier transforming the n Deca signal is stored, and the peak detection processing unit 2
are shown in Figure 2 from the NMR spectrum data.
It detects peak positions such as (2), . . . Table 7 is for registering coupling constants corresponding to each NMR information, and coupling constant setting section 6 is for setting coupling constants by referring to table 7 according to NMR information specified by the operator at the time of analysis. It is. Typical coupling constant (J value) is 50 to 100H
If the interval between adjacent peaks in the NMR spectrum data is about z, there is no correlation between the two peaks, and the area between them is determined to be a signal-free region. The peak group separation processing unit 3
In this way, peak groups are separated by the coupling constant set by the coupling constant setting section 6. For example, in the case of the example shown in Figure 2, first check between peak ■ and peak ■ (within J value), then check between peak ■ and peak ■ (
(within the J value), and then check between peak ■ and peak ■ (within the J value). In this way, if the adjacent peaks are within the J value as shown in Figure 2, 1
When an interval equal to or greater than the J value is found between two peaks shown in FIG. 2, the area between these two adjacent peaks is determined to be a signal-free region. Repeat these checks. The point setting processing unit 4 determines other signal free regions C from the separated peak group B as shown in FIG. 4, and determines several collection points l-A Ci in the signal free regions. It is something. The baseline correction processing unit 5 generates a corrected Hoseline from the collection point A set by the point setting processing unit 4, and subtracts the corrected Hoseline from the NMR spectrum data, thereby correcting the Hoseline of the NMR spectrum data. .

FIG. 3 shows the flow of processing by the system configured as described above. As shown in FIG. 3, in the automatic baseline collection method for NMR spectra according to the present invention, peak detection (peak picking) is first performed, and then the Investigate distant peaks to investigate peak groups and signal-free regions with no peaks. Then, a collection point is set in a signal-free region with no peaks, a corrected Hoseline is generated by interpolating between both ends of the spectrum and the set collection point, and the corrected baseline is subtracted from the NMR spectrum data. .

〔Effect of the invention〕

As is clear from the above description, according to the present invention, N
By using MR information (coupling constant, so-called J (direct)), it is possible to reliably determine the signal-free region, so it is possible to improve the reliability of baseline collection and automatically adjust the parameters set by the operator. Since the table is automatically set and baseline correction is performed by examining the table, it is possible to reduce the burden on the operator and reduce operator errors.Also, even when performing integral operations, the By performing baseline correction, baseline correction in each integral interval becomes unnecessary.

Furthermore, since the peak group is determined at the same time as the signal-free region, this information can be used for automatic integration. Therefore, it is possible to simplify a series of NMR data processing and promote automatic processing through automatic baseline collection.

[Brief explanation of drawings]

FIG. 1 is a diagram showing the system configuration of one embodiment of the automatic baseline collection method for NMR spectra according to the present invention, FIG. 2 is a diagram for explaining peak group separation processing, and FIG.
The figure is a diagram for explaining the flow of processing by the system shown in Figure 1, Figure 4 is a diagram for explaining collection point setting processing, and Figure 5 is a conventional general system configuration for processing NMR spectra. A diagram showing an example, FIG. 6, is a diagram for explaining a conventional baseline collection method. 1... Data storage section, 2... Peak detection processing section, 3
. . . Peak group separation processing section, 4. Point setting processing section, 5. Baseline correction processing section, 6. Coupling constant setting section, 7. Table. Applicant: JEOL Co., Ltd. Representative Patent Attorney Ryukichi Abe (2 others) Figure 1 Figure 2 Figure 3

Claims (2)

[Claims] (1) NM that corrects the baseline of the NMR spectrum
This is an automatic baseline collection method for R spectra, which includes a table in which coupling constants are registered for determining the correlation between adjacent peaks, and determines coupling constants by referring to the table based on NMR information at the time of analysis. setting, detecting peaks from the NMR spectrum data to determine a signal-free region with no peaks, then setting a collection point in the signal-free region to generate a corrected baseline, and subtracting the corrected baseline from the NMR spectrum data. An automatic baseline collection method for NMR spectra, characterized in that the baseline is corrected by. (2) The automatic baseline of the NMR spectrum according to claim 1, characterized in that the signal-free region is determined on the condition that the interval between adjacent peaks is a region equal to or larger than the value of a coupling constant. Collection method.