# US 2014/0156203 A1 · Method and system for processing analysis data

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- Number: US 2014/0156203 A1
- Document ID: US20140156203A1
- Status: Published application
- Kind: A1
- Application number: 14/129,718
- Filed: 2011-06-29
- Published: 2014-06-05
- Earliest claimed: 2011-06-29
- Assignees: Shimadzu Corporation
- Inventors: Shinichi Yamaguchi
- Web page: https://patentgrep.com/patent/US20140156203A1

## CPC

- H01J 49/0027: {Methods for using particle spectrometers}
- G01N 30/8644: {Data segmentation, e.g. time windows}
- G01N 30/8655: {Details of data formats}
- G01N 33/0004: {Gaseous mixtures, e.g. polluted air}
- G16B 40/10: Signal processing, e.g. from mass spectrometry [MS] or from PCR
- G16C 20/20: Identification of molecular entities, parts thereof or of chemical compositions
- G01N 30/72: Mass spectrometers {(mass spectrometers per se H01J49/00)}
- G16B 40/00: ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
- H01J: ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS (spark-gaps H01T; electric arc lamps H05B31/00; particle accelerators H05H)
- 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)
- G16B: BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
- G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE

## Abstract

Data of a plurality of samples collected by an LC/MS, GC/MS or other systems are converted into a two-dimensional table format. After LC/MS measurement data on a plurality of samples are obtained and the respective extracted ion chromatograms (XICs) are created, a time-axis adjustment for correcting a discrepancy in the retention time is performed, followed by a process of correcting the missing of data which has occurred in the head and/or tail section of the data as a result of the time-axis adjustment.

## Claims

### Claim 1

An analysis data processing method for processing a plurality of chromatogram data obtained for one sample or a plurality of chromatogram data respectively obtained for a plurality of samples, comprising:
a) a time-axis adjusting step in which time axes of a plurality of target chromatogram data selected for a comparative analysis from the aforementioned plurality of chromatogram data are adjusted so that appearance times of the same component coincide with each other;
b) a data rectifying step in which, if there is a chromatogram data having an incidence of missing data at a point in time within a head section and a tail section of the plurality of target chromatogram data after the time-axis adjustment, the plurality of target chromatogram data is rectified by deleting data included in a time range where the missing of data has occurred; and
c) a table creating step in which the plurality of target chromatogram data that have undergone the data rectifying step on the head section and the tail section are compiled into a two-dimensional table with data values of each chromatogram data arranged in order of time in a longitudinal or lateral direction and the target chromatogram data arranged in a lateral or longitudinal direction orthogonal to the time-order direction.

### Claim 2

An analysis data processing method for processing a plurality of chromatogram data obtained for one sample or a plurality of chromatogram data respectively obtained for a plurality of samples, comprising:
a) a time-axis adjusting step in which time axes of a plurality of target chromatogram data selected for a comparative analysis from the aforementioned plurality of chromatogram data are adjusted so that appearance times of the same component coincide with each other;
b) a data rectifying step in which, if there is a chromatogram data having an incidence of missing data at a point in time within a head section and a tail section of the plurality of target chromatogram data is rectified by invalidating data after the time-axis adjustment, the plurality of target chromatogram data included in a time range where the missing of data has occurred; and
c) a table creating step in which the plurality of target chromatogram data that have undergone the data rectifying step on the head section and the tail section in the data rectifying step are compiled into a two-dimensional table with data values of each chromatogram data arranged in order of time in a longitudinal or lateral direction and the target chromatogram data arranged in a lateral or longitudinal direction orthogonal to the time-order direction.

### Claim 3

An analysis data processing method for processing a plurality of chromatogram data obtained for one sample or a plurality of chromatogram data respectively obtained for a plurality of samples, comprising:
a) a time-axis adjusting step in which time axes of a plurality of target chromatogram data selected for a comparative analysis from the aforementioned plurality of chromatogram data are adjusted so that appearance times of the same component coincide with each other;
b) a data rectifying step in which, if there is a chromatogram data having an incidence of missing data at a point in time within a head section and a tail section of the plurality of target chromatogram data after the time-axis adjustment, the plurality of target chromatogram data is rectified by performing a process of making up data in the data-missing section using other chromatogram data which are included in a same time range as the data-missing section but have no missing data; and
c) a table creating step in which the plurality of target chromatogram data that have undergone the data rectifying step on the head section and the tail section in the data rectifying step are compiled into a two-dimensional table with data values of each chromatogram data arranged in order of time in a longitudinal or lateral direction and the target chromatogram data arranged in a lateral or longitudinal direction orthogonal to the time-order direction.

### Claim 4 (depends on 1)

The analysis data processing method according to claim 1, which is an analysis data processing method for processing chromatogram data obtained for a plurality of samples collected by using an analyzing system including a chromatographic separator for separating a plurality of components in a sample in a temporal direction and a detector for obtaining a signal strength along a direction corresponding to a parameter different from time for the sample separated into components in the temporal direction by the chromatographic separator, wherein:
the processes according to the time-axis adjusting step and the data rectifying step are performed on a plurality of chromatogram data obtained with a same value of the parameter selected as a target of a comparative analysis of different samples; and
the table creating step includes: a one-dimensional table creating step in which a one-dimensional table is created for each sample by gathering chromatogram data which have undergone the data rectifying step on the head section and the tail section in the data rectifying step into a group with the same value of the aforementioned parameter and joining the created groups in a temporal direction to create a one-dimensional table; and a two-dimensional table creating step in which a two-dimensional table is created by arranging, in a direction orthogonal to the temporal direction, the one-dimensional tables respectively created for different samples in the one-dimensional table creating step.

### Claim 5 (depends on 4)

The analysis data processing method according to claim 4, wherein:
the detector is a mass spectrometer, and the parameter is a mass-to-charge ratio.

### Claim 6

An analysis data processing system for processing a plurality of chromatogram data obtained for one sample or a plurality of chromatogram data respectively obtained for a plurality of samples, comprising:
a) a time-axis adjuster for adjusting time axes of a plurality of target chromatogram data selected for a comparative analysis from the aforementioned plurality of chromatogram data so that appearance times of the same component coincide with each other;
b) a data rectifier for rectifying the plurality of target chromatogram data by deleting, if there is a chromatogram data having an incidence of missing data at a point in time within a head section and a tail section of the plurality of target chromatogram data after the time-axis adjustment, data included in a time range where the missing of data has occurred; and
c) a table creator for compiling the plurality of target chromatogram data that have undergone the rectification on the head section and the tail section by the data rectifier, into a two-dimensional table with data values of each chromatogram data arranged in order of time in a longitudinal or lateral direction and the target chromatogram data arranged in a lateral or longitudinal direction orthogonal to the time-order direction.

### Claim 7

An analysis data processing system for processing a plurality of chromatogram data obtained for one sample or a plurality of chromatogram data respectively obtained for a plurality of samples, comprising:
a) a time-axis adjuster for adjusting time axes of a plurality of target chromatogram data selected for a comparative analysis from the aforementioned plurality of chromatogram data so that appearance times of the same component coincide with each other;
b) a data rectifier for rectifying the plurality of target chromatogram data by invalidating, if there is a chromatogram data having an incidence of missing data at a point in time within a head section and a tail section of the plurality of target chromatogram data after the time-axis adjustment, data included in a time range where the missing of data has occurred; and
c) a table creator for compiling the plurality of target chromatogram data that have undergone the rectification on the head section and the tail section by the data rectifier, into a two-dimensional table with data values of each chromatogram data arranged in order of time in a longitudinal or lateral direction and the target chromatogram data arranged in a lateral or longitudinal direction orthogonal to the time-order direction.

### Claim 8

An analysis data processing system for processing a plurality of chromatogram data obtained for one sample or a plurality of chromatogram data respectively obtained for a plurality of samples, comprising:
a) a time-axis adjuster for adjusting time axes of a plurality of target chromatogram data selected for a comparative analysis from the aforementioned plurality of chromatogram data so that appearance times of the same component coincide with each other;
b) a data rectifier for rectifying the plurality of target chromatogram data by performing, if there is a chromatogram data having an incidence of missing data at a point in time within a head section and a tail section of the plurality of target chromatogram data after the time-axis adjustment, a process of making up data in a data-missing section by using other chromatogram data which are included in a same time range as the data-missing section but have no missing data; and
c) a table creator for compiling the plurality of target chromatogram data that have undergone the rectification on the head section and the tail section by the data rectifier, into a two-dimensional table with data values of each chromatogram data arranged in order of time in a longitudinal or lateral direction and the target chromatogram data arranged in a lateral or longitudinal direction orthogonal to the time-order direction.

### Claim 9 (depends on 2)

The analysis data processing method according to claim 2, which is an analysis data processing method for processing chromatogram data obtained for a plurality of samples collected by using an analyzing system including a chromatographic separator for separating a plurality of components in a sample in a temporal direction and a detector for obtaining a signal strength along a direction corresponding to a parameter different from time for the sample separated into components in the temporal direction by the chromatographic separator, wherein:
the processes according to the time-axis adjusting step and the data rectifying step are performed on a plurality of chromatogram data obtained with a same value of the parameter selected as a target of a comparative analysis of different samples; and
the table creating step includes: a one-dimensional table creating step in which a one-dimensional table is created for each sample by gathering chromatogram data which have undergone the data rectifying step on the head section and the tail section in the data rectifying step into a group with the same value of the aforementioned parameter and joining the created groups in a temporal direction to create a one-dimensional table; and a two-dimensional table creating step in which a two-dimensional table is created by arranging, in a direction orthogonal to the temporal direction, the one-dimensional tables respectively created for different samples in the one-dimensional table creating step.

### Claim 10 (depends on 9)

The analysis data processing method according to claim 9, wherein:
the detector is a mass spectrometer, and the parameter is a mass-to-charge ratio.

### Claim 11 (depends on 3)

The analysis data processing method according to claim 3, which is an analysis data processing method for processing chromatogram data obtained for a plurality of samples collected by using an analyzing system including a chromatographic separator for separating a plurality of components in a sample in a temporal direction and a detector for obtaining a signal strength along a direction corresponding to a parameter different from time for the sample separated into components in the temporal direction by the chromatographic separator, wherein:
the processes according to the time-axis adjusting step and the data rectifying step are performed on a plurality of chromatogram data obtained with a same value of the parameter selected as a target of a comparative analysis of different samples; and
the table creating step includes: a one-dimensional table creating step in which a one-dimensional table is created for each sample by gathering chromatogram data which have undergone the data rectifying step on the head section and the tail section in the data rectifying step into a group with the same value of the aforementioned parameter and joining the created groups in a temporal direction to create a one-dimensional table; and a two-dimensional table creating step in which a two-dimensional table is created by arranging, in a direction orthogonal to the temporal direction, the one-dimensional tables respectively created for different samples in the one-dimensional table creating step.

### Claim 12 (depends on 11)

The analysis data processing method according to claim 11, wherein:
the detector is a mass spectrometer, and the parameter is a mass-to-charge ratio.