| 摘要 |
An integrated, modular, automated computer software based system and method for drug discovery, biomarker discovery and drug screening, and other diverse application, including proteomics and metabonomics. The system provides for automated processing of raw spectral data (10), data standardization, reduction to data to modeling form (14), and unsupervised and supervised model building, visualization, analysis and prediction (15). The system incorporates data visualization tools and enables the user to perform visual data mining, statistical analysis and features extraction. The system fully integrates with other laboratory computer systems that may be present in the laboratory, including instrumentaion control and raw data storage systems, laboratory information management systems, and off-the-shelf third party modeling and statistical analysis software (17).
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