| 摘要 |
PROBLEM TO BE SOLVED: To provide a method for predicting a biological, biochemical, biophysical, or pharmacological characteristic of a substance, for example, toxicity of the substance, relative to coding or integration of data for performing numerical analysis of 'omics such as metabonomics' profile. SOLUTION: The method includes the steps of (a) preparing sample data, (b) scaling the sample data by coding the sample data, (c) classifying the coded data, and (d) providing a prediction output on the basis of the classification result. The step of preparing the sample data is followed by a data binning process (a1), and the data are used as a normalizing sample suitable for unit integration for converting the data into a sample profile. The sample profile is a nuclear magnetic resonance profile, and preferably has a form of NMR spectrum data. The spectrum data are arrayed matrically so that all bin values of a prescribed spectrum are positioned on one row, and that all values of a prescribed bin or in a spectrum domain are positioned on one column. COPYRIGHT: (C)2008,JPO&INPIT
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