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Discrimination of Trichosanthis Fructus from Different Geographical Origins Using Near Infrared Spectroscopy Coupled with Chemometric Techniques

1,2, 1, 1,2, 1,2 and 1,2,*
1
Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China
2
Storage & Packaging Position, Chinese Materia Medica, China Agriculture Research System, Beijing 100700, China
*
Author to whom correspondence should be addressed.
Academic Editors: Christian Huck and Krzysztof B. Bec
Molecules 2019, 24(8), 1550; https://doi.org/10.3390/molecules24081550
Received: 26 March 2019 / Revised: 14 April 2019 / Accepted: 17 April 2019 / Published: 19 April 2019
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Abstract

Near infrared (NIR) spectroscopy with chemometric techniques was applied to discriminate the geographical origins of crude drugs (i.e., dried ripe fruits of Trichosanthes kirilowii) and prepared slices of Trichosanthis Fructus in this work. The crude drug samples (120 batches) from four growing regions (i.e., Shandong, Shanxi, Hebei, and Henan Provinces) were collected, dried, and used and the prepared slice samples (30 batches) were purchased from different drug stores. The raw NIR spectra were acquired and preprocessed with multiplicative scatter correction (MSC). Principal component analysis (PCA) was used to extract relevant information from the spectral data and gave visible cluster trends. Four different classification models, namely K-nearest neighbor (KNN), soft independent modeling of class analogy (SIMCA), partial least squares-discriminant analysis (PLS-DA), and support vector machine-discriminant analysis (SVM-DA), were constructed and their performances were compared. The corresponding classification model parameters were optimized by cross-validation (CV). Among the four classification models, SVM-DA model was superior over the other models with a classification accuracy up to 100% for both the calibration set and the prediction set. The optimal SVM-DA model was achieved when C =100, γ = 0.00316, and the number of principal components (PCs) = 6. While PLS-DA model had the classification accuracy of 95% for the calibration set and 98% for the prediction set. The KNN model had a classification accuracy of 92% for the calibration set and 94% for prediction set. The non-linear classification method was superior to the linear ones. Generally, the results demonstrated that the crude drugs from different geographical origins and the crude drugs and prepared slices of Trichosanthis Fructus could be distinguished by NIR spectroscopy coupled with SVM-DA model rapidly, nondestructively, and reliably. View Full-Text
Keywords: near infrared spectroscopy; Trichosanthis Fructus; geographical origin; chemometric techniques; crude drugs; prepared slices; support vector machine-discriminant analysis near infrared spectroscopy; Trichosanthis Fructus; geographical origin; chemometric techniques; crude drugs; prepared slices; support vector machine-discriminant analysis
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Xu, L.; Sun, W.; Wu, C.; Ma, Y.; Chao, Z. Discrimination of Trichosanthis Fructus from Different Geographical Origins Using Near Infrared Spectroscopy Coupled with Chemometric Techniques. Molecules 2019, 24, 1550.

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