Pharmaceutical fingerprinting in phase space. 2. Pattern recognition.
The current study introduces an approach for pattern recognition of drug manufacturers according to their HPLC trace impurity data. This method considers signals in phase space and accounts for two different types of noise: additive and perturbative. The pharmaceutical fingerprints are estimated as mean trajectories of HPLC trace impurity data and are used as reference models for recognition of new data by the minimal length classifier. The chromatographic trace organic impurity patterns collected from six different manufacturers of L-tryptophan are analyzed as an example. The prediction ability of the new method tested using three different cross-validation procedures remains about 95% even if the number of available data in the training sets decreases by 5 times. The accuracy of prediction in phase space is superior compared to results calculated using a Window Preprocessing method and artificial neural networks. The difference in performance between new and previous methods becomes more significant under particular conditions that are more adequate for practical application of the method. In addition, the current approach enables simple and comprehensive interpretation of the calculated results.
Tetko
I V
IV
Department of Biomedical Applications, Institute of Bioorganic and Petroleum Chemistry, Kyiv, Ukraine. tetko@bioorganic.kiev.ua
Aksenova
T I
TI
Patiokha
A A
AA
Villa
A E
AE
Welsh
W J
WJ
Zielinski
W L
WL
Livingstone
D J
DJ
D001185:Artificial Intelligence; D002851:Chromatography, High Pressure Liquid; D004340:Drug Contamination; D016571:Neural Networks, Computer; D010363:Pattern Recognition, Automated; D004364:Pharmaceutical Preparations / Q000032:analysis*
D004364:Pharmaceutical Preparations