Method and system for processing analysis data
Data for a plurality of samples collected by an LC/MS, GC/MS or other systems are converted into a two-dimensional table format without losing information and with a light load, thereby allowing a multivariate analysis processing to be efficiently performed. After LC/MS data on a plurality of samples are obtained and the respective extracted ion chromatograms (XICs) are created (S 1 and S 2 ), the correction of the retention-time difference, the waveform processing and the like are performed (S 3 and S 4 ), followed by the creation of a one-dimensional table in which the signal-strength values are arranged for each XIC. Then, one-dimensional tables of a plurality of XICs for one sample are joined together in order of m/z value to create an elongate one-dimensional table (S 5 ). The elongate one-dimensional tables of a plurality of samples are arranged in another dimensional direction to obtain a two-dimensional table (S 6 ).
1. An analysis data processing method for processing signal-strength data collected for each of a plurality of samples under two or more dimensional separation factors, comprising:
collecting the signal-strength data by using an analyzing device having: a separator section for separating a plurality of components in a sample along a one-dimensional direction with time serving as the separation factor; and an analyzer section for acquiring, for a sample separated into components by the separator section in the direction of time, a signal strength in a separated form in one or more dimensional directions corresponding to one or more separation factors other than time;
performing automatically a first processing step, in which a process is performed to create a first one-dimensional table in which, while a second variable based on the separation factor in the separator section is sequentially varied under a condition that a first variable based on the separation factor in the analyzer section is fixed, the signal-strength data themselves obtained for respective values of the second variable are arranged in an array direction of the numerical values of the second variable, and this process is repeated, while changing the first variable, to create a plurality of first one-dimensional tables for each of the plurality of samples;
performing automatically a second processing step, in which the plurality of first one-dimensional tables created for the same sample in the first processing step are joined in the array direction of the numerical values of the second variable to create, for each of the plurality of samples, a second one-dimensional table consisting of an array of first one-dimensional tables, which each has a series of signal-strength values associated with a same value of the first variable; and
performing automatically a third processing step, in which the second one-dimensional tables respectively created for different samples in the second processing step are arranged in a direction orthogonal to a dimension of the one-dimensional tables to create a two-dimensional table.
2. The analysis data processing method according to claim 1 , further comprising a multivariate analysis step in which numerical values held in the two-dimensional table created in the third processing step are read and subjected to a multivariate analysis.
3. The analysis data processing method according to claim 2 , wherein the analyzer section is a mass spectrometer in which the mass-to-charge ratio serves as a separation factor.
4. The analysis data processing method according to claim 1 , wherein the analyzer section is a mass spectrometer in which the mass-to-charge ratio serves as a separation factor.
5. An analysis data processing system for processing signal-strength data collected for each of a plurality of samples under two or more dimensional separation factors, comprising:
collecting the signal-strength data by using an analyzing device having: a separator section for separating a plurality of components in a sample along a one-dimensional direction with time serving as the separation factor; and an analyzer section for acquiring, for a sample separated into components by the separator section in the direction of time, a signal strength in a separated form in one or more dimensional directions corresponding to one or more separation factors other than time;
performing automatically a first processing section, in which a process is performed to create a first one-dimensional table in which, while a second variable based on the separation factor in the separator section is sequentially varied under a condition that a first variable based on the separation factor in the analyzer section is fixed, the signal-strength data themselves obtained for respective values of the second variable are arranged in an array direction of the numerical values of the second variable, and this process is repeated, while changing the first variable, to create a plurality of first one-dimensional tables for each of the plurality of samples;
performing automatically a second processing section, in which the plurality of first one-dimensional tables created for the same sample in the first processing section are joined in the array direction of the numerical values of the second variable to create, for each of the plurality of samples, a second one-dimensional table consisting of an array of first one-dimensional tables, which each has a series of signal-strength values associated with a same value of the first variable; and
performing automatically a third processing section, in which the second one-dimensional tables respectively created for different samples in the second processing section are arranged in a direction orthogonal to the dimension of the one-dimensional tables to create a two-dimensional table.
6. The analysis data processing system according to claim 5 , further comprising a multivariate analysis section in which numerical values held in the two-dimensional table created in the third processing section are read and subjected to a multivariate analysis.
7. The analysis data processing system according to claim 6 , wherein the analyzer section is a mass spectrometer in which the mass-to-charge ratio serves as a separation factor.
8. The analysis data processing system according to claim 5 , wherein the analyzer section is a mass spectrometer in which the mass-to-charge ratio serves as a separation factor.