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One- and two-dimensional gas chromatography–mass spectrometry and high performance liquid chromatography–diode-array detector fingerprints of complex substances: A comparison of classification performance of similar, complex Rhizoma Curcumae samples with the aid of chemometrics
- Source :
- Analytica Chimica Acta. 712:37-44
- Publication Year :
- 2012
- Publisher :
- Elsevier BV, 2012.
-
Abstract
- Many complex natural or synthetic products are analysed either by the GC-MS (gas chromatography-mass spectrometry) or HPLC-DAD (high performance liquid chromatography-diode-array detector) technique, each of which produces a one-dimensional fingerprint for a given sample. This may be used for classification of different batches of a product. GC-MS and HPLC-DAD analyses of complex, similar substances represented by the three common types of the TCM (traditional Chinese medicine), Rhizoma Curcumae were analysed in the form of one- and two-dimensional matrices firstly with the use of PCA (Principal component analysis), which showed a reasonable separation of the samples for each technique. However, the separation patterns were rather different for each analytical method, and PCA of the combined data matrix showed improved discrimination of the three types of object; close associations between the GC-MS and HPLC-DAD variables were observed. LDA (linear discriminant analysis), BP-ANN (back propagation-artificial neural networks) and LS-SVM (least squares-support vector machine) chemometrics methods were then applied to classify the training and prediction sets. For one-dimensional matrices, all training models indicated that several samples would be misclassified; the same was observed for each prediction set. However, by comparison, in the analysis of the combined matrix, all models gave 100% classification with the training set, and the LS-SVM calibration also produced a 100% result for prediction, with the BP-ANN calibration closely behind. This has important implications for comparing complex substances such as the TCMs because clearly the one-dimensional data matrices alone produce inferior results for training and prediction as compared to the combined data matrix models. Thus, product samples may be misclassified with the use of the one-dimensional data because of insufficient information.
- Subjects :
- Principal Component Analysis
Support Vector Machine
Chromatography
Chemistry
Discriminant Analysis
Linear discriminant analysis
Biochemistry
Gas Chromatography-Mass Spectrometry
Data matrix (multivariate statistics)
Analytical Chemistry
Chemometrics
Support vector machine
Matrix (mathematics)
Curcuma
Chromatography detector
Principal component analysis
Environmental Chemistry
Least-Squares Analysis
Medicine, Chinese Traditional
Gas chromatography–mass spectrometry
Chromatography, High Pressure Liquid
Rhizome
Spectroscopy
Subjects
Details
- ISSN :
- 00032670
- Volume :
- 712
- Database :
- OpenAIRE
- Journal :
- Analytica Chimica Acta
- Accession number :
- edsair.doi.dedup.....b94f43c7239e5720816fb192294844f5