# US 2014/0156201 A1 · Peak assigning method, assigning program and assigning device

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- Number: US 2014/0156201 A1
- Document ID: US20140156201A1
- Status: Published application
- Kind: A1
- Application number: 13/806,604
- Filed: 2012-05-31
- Published: 2014-06-05
- Earliest claimed: 2011-06-01
- Assignees: Tsumura & Co.
- Inventors: Yoshikazu Mori; Keiichi Noda; Bunsho Makino
- Web page: https://patentgrep.com/patent/US20140156201A1

## CPC

- G01N 30/8686: {Fingerprinting, e.g. without prior knowledge of the sample components}
- G01N 30/8675: {Evaluation, i.e. decoding of the signal into analytical information (for analysis of specific compounds see also G01N30/88 and subgroups of G01N33/00; chemical libraries per se C40B)}
- G01N 30/8679: {Target compound analysis, i.e. whereby a limited number of peaks is analysed}
- G01N 33/15: Medicinal preparations {; Physical properties thereof, e.g. dissolubility}
- G16C 20/20: Identification of molecular entities, parts thereof or of chemical compositions
- G01N 30/463: {for multidimensional chromatography}
- G01N 30/8624: {Detection of slopes or peaks; baseline correction}
- G01N 2030/8886: {Analysis of industrial production processes}
- G06F 2218/14: by matching peak patterns
- G16C 20/70: Machine learning, data mining or chemometrics
- G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q)
- G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G06F: ELECTRIC DIGITAL DATA PROCESSING (computer systems based on specific computational models G06N)

## Abstract

A peak assigning apparatus for assigning peaks of a FP configured by peaks and retention time points of the peaks detected from a chromatogram of a multicomponent material includes a peak pattern preparing part preparing a peak pattern for each peak of the target FP and a reference FP that comprises n+1 peaks including n peaks being present on at least one of sides located in front and in the rear of each peak in a time axis direction, and a peak assigning part specifying the peaks corresponding to each other by comparison of the peak patterns.

## Claims

### Claim 1

A peak assigning method for a target pattern of an evaluation target whose peaks change in a time series, comprising:
a peak pattern preparing step preparing individual peak patterns, for each peak, of the target pattern and a reference pattern that corresponds to the target pattern and is evaluation criteria, with use of n+1 peaks that include n peaks being present on at least one of sides located in front and in the rear of each peak in a time axis direction; and
a peak assigning step comparing the individual peak patterns to specify corresponding peaks.

### Claim 2 (depends on 1)

The method according to claim 1, wherein
the target pattern and the reference pattern are patterns that are acquired by composing a plurality of patterns at different detection wavelengths.

### Claim 3 (depends on 1)

The method according to claim 1, wherein
the target pattern and the reference pattern are prepared by extracting all the peaks of a chromatogram of the evaluation target.

### Claim 4 (depends on 1)

The method according to claim 1, wherein
the reference pattern is a pattern appropriate as an assignment opponent selected from a plurality of reference patterns by comparison with a retention time appearance pattern of the target pattern.

### Claim 5 (depends on 1)

The method according to claim 1, wherein
the peak pattern preparing step comprehensively prepares peak patterns for both a peak being an assignment target of the target pattern and a peak being an assignment candidate of the reference pattern by changing peaks configuring the peak patterns.

### Claim 6 (depends on 1)

The method according to claim 1, wherein
the peak pattern preparing step prepares the peak patterns for all the peaks of the target pattern and the reference pattern.

### Claim 7 (depends on 1)

The method according to claim 1, wherein
the peak assigning step calculates a degree of matching between the individual peak patterns from all peaks configuring the peak patterns and the retention time points thereof.

### Claim 8 (depends on 1)

The method according to claim 1, wherein
the target pattern and the reference pattern are configured by adding UV spectra of peaks to the peaks detected from a 3D chromatogram of the evaluation target at a specific wavelength and retention time points of the peaks, and
the peak assigning step performs the specifying of the peaks in consideration of comparison between the UV spectra of the peaks of the target pattern and the reference pattern.

### Claim 9 (depends on 8)

The method according to claim 8, wherein
the peak assigning step sets the comparison as a degree of matching.

### Claim 10 (depends on 9)

The method according to claim 9, wherein
the peak assigning step performs the specifying of the peaks based on a degree of matching of the peaks calculated by synthesizing a degree of matching between the individual peak patterns calculated from all peaks configuring the peak patterns and the retention time points thereof and a degree of matching between the UV spectra.

### Claim 11 (depends on 1)

The method according to claim 1, wherein
the peak assigning step performs the specifying with respect to all the peaks of the target pattern and the reference pattern.

### Claim 12 (depends on 1)

The method according to claim 1, wherein
the peak assigning step specifies the peaks of the target pattern by associating the peaks of the target pattern assigned to the reference pattern with respective peaks of a reference group pattern that is based on the plurality of reference patterns.

### Claim 13 (depends on 1)

The method according to claim 1, wherein
the target pattern is a target FP that is configured by peaks detected from a chromatogram of a multicomponent material that is an evaluation target and retention time points of the peaks, and
the peak preparing step sets a reference FP of a multicomponent material that is evaluation criteria as the reference pattern.

### Claim 14 (depends on 13)

The method according to claim 13, wherein
the multicomponent material is a multicomponent drug.

### Claim 15 (depends on 14)

The method according to claim 14, wherein
the multicomponent drug is one of a crude drug, a combination of crude drugs, an extracts thereof, and a kampo medicine.

### Claim 16

A computer-readable storage medium storing a peak assigning program for a target pattern of an evaluation target whose peaks change in a time series to that causes a computer to execute functions comprising:
a peak pattern preparing function preparing individual peak patterns, for each peak, of the target pattern and a reference pattern that corresponds to the target pattern and is evaluation criteria, with use of n+1 peaks that include n peaks being present on at least one of sides located in front and in the rear of each peak in a time axis direction; and
a peak assigning function comparing the individual peak patterns to specify corresponding peaks.

### Claim 17 (depends on 16)

The program storage medium according to claim 16, wherein
the target pattern and the reference pattern are patterns that are acquired by composing a plurality of patterns at different detection wavelengths.

### Claim 18 (depends on 16)

The program storage medium according to claim 16, wherein
the target pattern and the reference pattern are prepared by extracting all the peaks of a chromatogram of the evaluation target.

### Claim 19 (depends on 16)

The program storage medium according to claim 16, wherein
the reference pattern is a pattern appropriate as an assignment opponent selected from a plurality of reference patterns by comparison with a retention time appearance pattern of the target pattern.

### Claim 20 (depends on 16)

The program storage medium according to claim 16, wherein
the peak pattern preparing function comprehensively prepares peak patterns for both a peak being an assignment target of the target pattern and a peak being an assignment candidate of the reference pattern by changing peaks configuring the peak patterns.

### Claim 21 (depends on 16)

The program storage medium according to claim 16, wherein
the peak pattern preparing function prepares the peak patterns for all the peaks of the target pattern and the reference pattern.

### Claim 22 (depends on 16)

The program storage medium according to claim 16, wherein
the peak assigning function calculates a degree of matching between the individual peak patterns from all peaks configuring the peak patterns and the retention time points thereof.

### Claim 23 (depends on 16)

The program storage medium according to claim 16, wherein
the target pattern and the reference pattern are configured by adding UV spectra of peaks to the peaks detected from a 3D chromatogram of the evaluation target at a specific wavelength and retention time points of the peaks, and
the peak assigning function performs the specifying of the peaks in consideration of comparison between the UV spectra of the peaks of the target pattern and the reference pattern.

### Claim 24 (depends on 23)

The program storage medium according to claim 23, wherein
the peak assigning function sets the comparison as a degree of matching.

### Claim 25 (depends on 24)

The program storage medium according to claim 24, wherein
the peak assigning function performs the specifying of the peaks based on a degree of matching of the peaks calculated by synthesizing a degree of matching between the individual peak patterns calculated from all peaks configuring the peak patterns and the retention time points thereof and a degree of matching between the UV spectra.

### Claim 26 (depends on 16)

The program storage medium according to claim 16, wherein
the peak assigning function performs the specifying with respect to all the peaks of the target pattern and the reference pattern.

### Claim 27 (depends on 16)

The program storage medium according to claim 16, wherein
the peak assigning function specifies the peaks of the target pattern by associating the peaks of the target pattern assigned to the reference pattern with respective peaks of a reference group pattern that is based on the plurality of reference patterns.

### Claim 28 (depends on 16)

The program storage medium according to claim 16, wherein
the target pattern is a target FP that is configured by peaks detected from a chromatogram of a multicomponent material that is an evaluation target and retention time points of the peaks, and
the peak preparing function sets a reference FP of a multicomponent material that is evaluation criteria as the reference pattern.

### Claim 29 (depends on 28)

The program storage medium according to claim 28, wherein
the multicomponent material is a multicomponent drug.

### Claim 30 (depends on 29)

The program storage medium according to claim 29, wherein
the multicomponent drug is one of a crude drug, a combination of crude drugs, an extracts thereof, and a kampo medicine.

### Claim 31

A peak assigning device for a target pattern of an evaluation target whose peaks change in a time series, comprising:
a peak pattern preparing part preparing individual peak patterns, for each peak, of the target pattern and a reference pattern that corresponds to the target pattern and is evaluation criteria, with use of n+1 peaks that include n peaks being present on at least one of sides located in front and in the rear of each peak in a time axis direction; and
a peak assigning part comparing the individual peak patterns to specify corresponding peaks.

### Claim 32 (depends on 31)

The device according to claim 31, wherein
the target pattern and the reference pattern are patterns that are acquired by composing a plurality of patterns at different detection wavelengths.

### Claim 33 (depends on 31)

The device according to claim 31, wherein
the target pattern and the reference pattern are prepared by extracting all the peaks of a chromatogram of the evaluation target.

### Claim 34 (depends on 31)

The device according to claim 31, wherein
the reference pattern is a pattern appropriate as an assignment opponent selected from a plurality of reference patterns by comparison with a retention time appearance pattern of the target pattern.

### Claim 35 (depends on 31)

The device according to claim 31, wherein
the peak pattern preparing part comprehensively prepares peak patterns for both a peak being an assignment target of the target pattern and a peak being an assignment candidate of the reference pattern by changing peaks configuring the peak patterns.

### Claim 36 (depends on 31)

The device according to claim 31, wherein
the peak pattern preparing part prepares the peak patterns for all the peaks of the target pattern and the reference pattern.

### Claim 37 (depends on 31)

The device according to claim 31, wherein
the peak assigning part calculates a degree of matching between the individual peak patterns from all peaks configuring the peak patterns and the retention time points thereof.

### Claim 38 (depends on 31)

The device according to claim 31, wherein
the target pattern and the reference pattern are configured by adding UV spectra of peaks to the peaks detected from a 3D chromatogram of the evaluation target at a specific wavelength and retention time points of the peaks, and
the peak assigning part performs the specifying of the peaks in consideration of comparison between the UV spectra of the peaks of the target pattern and the reference pattern.

### Claim 39 (depends on 38)

The device according to claim 38, wherein
the peak assigning part sets the comparison as a degree of matching.

### Claim 40 (depends on 39)

The device according to claim 39, wherein
the peak assigning part performs the specifying of the peaks based on a degree of matching of the peaks calculated by synthesizing a degree of matching between the individual peak patterns calculated from all peaks configuring the peak patterns and the retention time points thereof and a degree of matching between the UV spectra.

### Claim 41 (depends on 31)

The device according to claim 31, wherein
the peak assigning part performs the specifying with respect to all the peaks of the target pattern and the reference pattern.

### Claim 42 (depends on 31)

The device according to claim 31, wherein
the peak assigning part specifies the peaks of the target pattern by associating the peaks of the target pattern assigned to the reference pattern with respective peaks of a reference group pattern that is based on the plurality of reference patterns.

### Claim 43 (depends on 31)

The device according to claim 31, wherein
the target pattern is a target FP that is configured by peaks detected from a chromatogram of a multicomponent material that is an evaluation target and retention time points of the peaks, and
the peak preparing part sets a reference FP of a multicomponent material that is evaluation criteria as the reference pattern.

### Claim 44 (depends on 43)

The device according to claim 43, wherein
the multicomponent material is a multicomponent drug.

### Claim 45 (depends on 44)

The device according to claim 44, wherein
the multicomponent drug is one of a crude drug, a combination of crude drugs, an extracts thereof, and a kampo medicine.