Chromatogram peak purity determination apparatus

Patent metadata

Field	Value
Publication number	US-9453825-B2
Application number	US-201213603174-A
Country	US
Kind code	B2
Filing date	Sep 4, 2012
Priority date	Sep 4, 2012
Publication date	Sep 27, 2016
Grant date	Sep 27, 2016

Abstract

An apparatus and a method for chromatogram peak purity determination are provided, where the chromatogram's dimensions consist of retention time, wavelength and absorbance. The apparatus or method accumulates, at each retention time, absorbance in the wavelength direction for all or a part of a wavelength range in a predetermined retention time range; extracts a plurality of groups where, for each group, the absorbance accumulation value is the same for one point on a rising slope and one point on a falling slope regarding a peak that exists on a chromatogram that is prepared based on a 2-dimensional data whose dimensions are absorbance accumulation value and retention time; calculates similarities between absorption spectrum pattern at one point on the rising slope and at one point on the falling slope for each group; and determines from the plurality of groups, whether the peak consists of a single component based on similarity.

First claim

What is claimed is:

1. A chromatogram peak purity determination apparatus for use in a data processing apparatus for chromatographs, which use photodiode array detector as a detector for collecting 3-dimensional data whose dimensions consist of retention time, wavelength and absorbance, for determining the purity of a peak that exists in a chromatogram that is prepared based on said 3-dimensional data and comprising:
a) an absorbance accumulation means for accumulating, at each retention time, absorbance in the wavelength direction for all or a part of a wavelength range in a predetermined retention time range;
b) an equal absorbance accumulation value group extracting means for extracting a plurality of groups wherein, for each group, the absorbance accumulation value is the same for one point on a rising slope and one point on a falling slope with respect to a peak that exists on a chromatogram that is prepared based on a 2-dimensional data whose dimensions are said absorbance accumulation value and retention time;
c) a similarity calculation means for calculating similarity between absorption spectrum pattern at one point on the rising slope and absorption spectrum pattern at one point on the falling slope for each group that is extracted by said equal absorbance accumulation value group extracting means; and
d) a determination means for determining, with respect to the plurality of groups that are extracted by said absorbance accumulation value group extracting means, whether or not said peak consists of a single component based on similarity that is calculated by said similarity calculation means.

2. The chromatogram peak purity determination apparatus according to claim 1 wherein, for a retention time range ranging from a peak starting time to a peak ending time for a peak in a 3-dimensional chromatogram, said absorbance accumulation means accumulates, at each retention time, absorbance in the wavelength direction for all or a part of the wavelength range.

3. The chromatogram peak purity determination apparatus according to claim 1 wherein said similarity calculation means represents the absorption spectrum pattern of one point on a rising slope and the absorption spectrum pattern of one point on a falling slope using vectors whose elements are absorbance at each wavelength and the cosine of the included angle formed by said vectors is used to calculate similarity.

4. The chromatogram peak purity determination apparatus according to claim 3 wherein said determination means makes a determination by comparing a determination value and an average value of the cosines of a plurality of groups.

5. The chromatogram peak purity determination apparatus according to claim 3 wherein said determination means makes a determination by comparing a determination value and variance of the cosines of a plurality of groups.

6. A chromatogram peak purity determination method for use in a data processing apparatus for chromatographs, which use photodiode array detector as a detector for collecting 3-dimensional data whose dimensions consist of retention time, wavelength and absorbance, for determining the purity of a peak that exists in a chromatogram that is prepared based on said 3-dimensional data and comprising:
an absorbance accumulation step for accumulating, at each retention time, absorbance in the wavelength direction for all or a part of a wavelength range in a predetermined retention time range;
an equal absorbance accumulation value group extracting step for extracting a plurality of groups wherein, for each group, the absorbance accumulation value is the same for one point on a rising slope and one point on a falling slope with respect to a peak that exists on a chromatogram that is prepared based on a 2-dimensional data whose dimensions are retention time and absorbance accumulation value that was accumulated by said absorbance accumulation step;
a similarity calculation step for calculating similarity between absorption spectrum pattern at one point on the rising slope and absorption spectrum pattern at one point on the falling slope for each group that is extracted by said equal absorbance accumulation value group extracting step; and
a determination step for determining, with respect to the plurality of groups that are extracted by said absorbance accumulation value group extracting step, whether or not said peak consists of a single component based on similarity that is calculated by said similarity calculation step.

Assignees

• Mito Yasuhiro
• Shimadzu Corp

Inventors

• Mito Yasuhiro

Classifications

• G01N30/8634 Primary

  Peak quality criteria · CPC title

• G01N30/8693

  Models, e.g. prediction of retention times, method development and validation · CPC title