{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T16:52:48Z","timestamp":1762102368520,"version":"build-2065373602"},"reference-count":40,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2019,4,19]],"date-time":"2019-04-19T00:00:00Z","timestamp":1555632000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"China Agriculture Research System","award":["CARS-21"],"award-info":[{"award-number":["CARS-21"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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, \u03b3 = 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.<\/jats:p>","DOI":"10.3390\/molecules24081550","type":"journal-article","created":{"date-parts":[[2019,4,22]],"date-time":"2019-04-22T03:15:53Z","timestamp":1555902953000},"page":"1550","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":23,"title":["Discrimination of Trichosanthis Fructus from Different Geographical Origins Using Near Infrared Spectroscopy Coupled with Chemometric Techniques"],"prefix":"10.3390","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0024-0982","authenticated-orcid":false,"given":"Liang","family":"Xu","sequence":"first","affiliation":[{"name":"Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China"},{"name":"Storage &amp; Packaging Position, Chinese Materia Medica, China Agriculture Research System, Beijing 100700, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2416-7062","authenticated-orcid":false,"given":"Wen","family":"Sun","sequence":"additional","affiliation":[{"name":"Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4978-8401","authenticated-orcid":false,"given":"Cui","family":"Wu","sequence":"additional","affiliation":[{"name":"Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China"},{"name":"Storage &amp; Packaging Position, Chinese Materia Medica, China Agriculture Research System, Beijing 100700, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yucui","family":"Ma","sequence":"additional","affiliation":[{"name":"Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China"},{"name":"Storage &amp; Packaging Position, Chinese Materia Medica, China Agriculture Research System, Beijing 100700, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6208-6116","authenticated-orcid":false,"given":"Zhimao","family":"Chao","sequence":"additional","affiliation":[{"name":"Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China"},{"name":"Storage &amp; Packaging Position, Chinese Materia Medica, China Agriculture Research System, Beijing 100700, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2019,4,19]]},"reference":[{"key":"ref_1","unstructured":"The Pharmacopoeia Commission of PRC (2015). Pharmacopoeia of the People\u2019s Republic of China (Part 1), China Medical Science and Technology Press."},{"key":"ref_2","first-page":"1428","article-title":"Clinical application and mechanism of Trichosanthis Pericarpium","volume":"54","author":"Lu","year":"2013","journal-title":"J. Tradit. Chin. Med."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Chu, D.H., and Zhang, Z.Q. (2018). Trichosanthis Pericarpium aqueous extract protects H9c2 cardiomyocytes from hypoxia\/roxygenation injury by regulating PI3K\/Akt\/NO pathway. Molecules, 23.","DOI":"10.3390\/molecules23102409"},{"key":"ref_4","first-page":"82","article-title":"Gualou Xiebai Baijiu decoction alleviates myocardial ischemia reperfusion injury via Akt\/GSK-3\u03b2 signaling pathway","volume":"32","author":"Cheng","year":"2018","journal-title":"Acad. J. Shanghai Univ. Tradit. Chin. Med."},{"key":"ref_5","first-page":"125","article-title":"Study on resources and cultivation progress of Trichosanthis Fructus","volume":"35","author":"Liu","year":"2014","journal-title":"Food Res. Dev."},{"key":"ref_6","first-page":"230","article-title":"Process control system about Trichosanthis Fructus quality","volume":"22","author":"Wu","year":"2016","journal-title":"Chin. J. Exp. Tradit. Med. Form."},{"key":"ref_7","first-page":"2236","article-title":"Effect of germplasms difference on the content of total saponins and adenosine in Trichosanthis Fructus","volume":"26","author":"Xin","year":"2015","journal-title":"Lishizhen Med. Mater. Med. Res."},{"key":"ref_8","first-page":"17","article-title":"HPLC determination of arginine in Trichosanthes Pericarpium with OPA by pre-column derivatization","volume":"42","author":"Hao","year":"2014","journal-title":"Acta Chin. med. Pharm."},{"key":"ref_9","first-page":"14","article-title":"Fingerprints of amino acid of Trichosanthis Pericarpium from different varieties and habitats by HPLC","volume":"43","author":"Hao","year":"2015","journal-title":"Acta Chin. med. Pharm."},{"key":"ref_10","first-page":"1224","article-title":"Analysis of seed protein electrophoresis of farm cultivars of Fructus Trichosanthis from Shandong province","volume":"16","author":"Sun","year":"2005","journal-title":"Lishizhen Med. Mater. Med. Res."},{"key":"ref_11","first-page":"1580","article-title":"Study on micro-morphological characters of fruit coats in cultivated Fructus Trichosanthis in Shandong province","volume":"30","author":"Guo","year":"2005","journal-title":"Chin. J. Chin. Mater. Med."},{"key":"ref_12","first-page":"426","article-title":"RAPD analysis on farm cultivars of fruits of Trichosanthes kirilowii from Shandong province","volume":"37","author":"Sun","year":"2006","journal-title":"Chin. Tradit. Herb. Drugs"},{"key":"ref_13","first-page":"4316","article-title":"Genetic diversity of Trichosanthis Fructus for seeds cultivating","volume":"48","author":"Cao","year":"2017","journal-title":"Chin. Tradit. Herb. Drugs"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1016\/j.saa.2013.05.063","article-title":"Rapid differentiation of Ghana cocoa beans by FT-NIR spectroscopy coupled with multivariate classification","volume":"114","author":"Teye","year":"2013","journal-title":"Spectrochim. Acta A Mol. Biomol. Spectrosc."},{"key":"ref_15","doi-asserted-by":"crossref","unstructured":"Zhao, Y.Y., Zhang, C., Zhu, S.S., Gao, P., Feng, L., and He, Y. (2018). Non-destructive and rapid variety discrimination and visualization of single grape seed using near-infrared hyperspectral imaging technique and multivariate analysis. Molecules, 22.","DOI":"10.3390\/molecules23061352"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.vibspec.2009.09.006","article-title":"Near-infrared spectroscopic prediction of chemical composition of a series of petrochemical process streams for aromatics production","volume":"52","author":"Reboucas","year":"2010","journal-title":"Vib. Spectrosc."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.jpba.2012.03.009","article-title":"Application of the near-infrared spectroscopy in the pharmaceutical technology","volume":"66","year":"2012","journal-title":"J. Pharm. Biomed. Anal."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"745","DOI":"10.1007\/s12517-016-2780-4","article-title":"Capability of vis-NIR spectroscopy and Landsat 8 spectral data to predict soil heavy metals in polluted agricultural land (Iran)","volume":"9","author":"Matinfar","year":"2016","journal-title":"Arab. J. Geosci."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"1499","DOI":"10.1093\/humrep\/den111","article-title":"Metabolomic profiling by near-infrared spectroscopy as a tool to assess embryo viability: a novel, non-invasive method for embryo selection","volume":"23","author":"Vergouw","year":"2008","journal-title":"Hum. Reprod."},{"key":"ref_20","unstructured":"Williams, P., and Norris, K. (2002). Near-infrared Technology in the Agricultural and Food Industries, American Association of Cereal Chemist. [2nd ed.]."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"1381","DOI":"10.1016\/j.saa.2011.04.072","article-title":"Discrimination of Radix Pseudostellariae according to geographical origins using NIR spectroscopy and support vector data description","volume":"79","author":"Lin","year":"2011","journal-title":"Spectrochim. Acta A Mol. Biomol. Spectrosc."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1016\/j.saa.2017.10.019","article-title":"Determination of geographical origin and icariin content of Herba Epimedii using near infrared spectroscopy and chemometrics","volume":"191","author":"Yang","year":"2018","journal-title":"Spectrochim Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_23","doi-asserted-by":"crossref","unstructured":"Zuo, Y.M., Deng, X.H., and Wu, Q. (2018). Discrimination of Gastrodia elata from different geographical origin for quality evaluation using newly-build near infrared spectrum coupled with multivariate analysis. Molecules, 23.","DOI":"10.3390\/molecules23051088"},{"key":"ref_24","first-page":"86","article-title":"Determination of content of quercetin and total flavonoids in Trichosanthis Pericarpium from different areas","volume":"20","author":"Wang","year":"2014","journal-title":"Chin. J. Exp. Tradit. Med. Form."},{"key":"ref_25","first-page":"597","article-title":"HPLC fingerprint and quantitative analysis of 6 components of Fructus Trichosanthis and its steamed products","volume":"52","author":"Zou","year":"2017","journal-title":"Chin. Pharm. J."},{"key":"ref_26","first-page":"73","article-title":"Determination of 5-hydroxmethylfurfural in commercial Trichosanthis Fructus by HPLC","volume":"18","author":"Sun","year":"2012","journal-title":"Chin. J. Exp. Tradit. Med. Form."},{"key":"ref_27","first-page":"71","article-title":"A comparative study on reducing sugar and total sugar in Trichosanthis Fructus and its steamed products","volume":"3","author":"Yan","year":"2018","journal-title":"J. Dali Univ."},{"key":"ref_28","first-page":"733","article-title":"Studies on the chemical constituents of unsaponifiable lipids from the seeds of Trichosanthes kirilowii","volume":"35","author":"Chao","year":"2000","journal-title":"Chin. Pharm. J."},{"key":"ref_29","first-page":"201","article-title":"Analysis and identification of chemical components in Trichosanthis Fructus by UPLC-LTQ-Orbitrap-MS","volume":"25","author":"Li","year":"2019","journal-title":"Chin. J. Exp. Tradit. Med. Form."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"699","DOI":"10.2174\/0929866523666160526130220","article-title":"Ribosome-inactivating proteins from root tubers and seeds of Trichosanthes kirilowii and other Trichosanthes species","volume":"23","author":"Ye","year":"2016","journal-title":"Protein Pept. Lett."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1016\/j.saa.2012.02.085","article-title":"Rapid characterization of transgenic and non-transgenic soybean oils by chemometric methods using NIR spectroscopy","volume":"100","author":"Luna","year":"2013","journal-title":"Spectrochim Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_32","first-page":"186","article-title":"Application of near infrared reflectance spectroscopy to the identification of tea using SIMCA pattern recognition method","volume":"27","author":"Chen","year":"2006","journal-title":"Food Sci."},{"key":"ref_33","unstructured":"Lou, Z.Q., and Qin, B. (1996). Species Systematization and Quality Evaluation of Commonly Used Chinese Traditional Drugs (Volume 3), Associated Press of Beijing Medical University and Peking Union Medical College."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"238","DOI":"10.2307\/1403797","article-title":"Discriminatory analysis. Nonparametric discrimination: consistency properties","volume":"57","author":"Fix","year":"1989","journal-title":"Int. Stat. Rev."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1016\/S0003-2670(01)85298-3","article-title":"Alternative k-nearest neighbour rules in supervised pattern recognition: Part 2. Probabilistic classification on the basis of the kNN method modified for direct density estimation","volume":"138","author":"Coomans","year":"1982","journal-title":"Anal. Chim. Acta."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1016\/0031-3203(76)90014-5","article-title":"Pattern recognition by means of disjoint principal components models","volume":"8","author":"Wold","year":"1976","journal-title":"Pattern Recogn."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/S0003-2670(01)93026-0","article-title":"A comparison of five pattern recognition methods based on the classification results from six real data bases","volume":"112","author":"Kowalski","year":"1979","journal-title":"Anal. Chim. Acta."},{"key":"ref_38","unstructured":"Schleyer, P.V.R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., and Schreiner, P.R. (1998). PLS in chemistry. The Encyclopedia of Computational Chemistry, Wiley."},{"key":"ref_39","first-page":"3369","article-title":"The classification of wheat varieties based on near infrared hyperspectral imaging and information fusion","volume":"35","author":"Dong","year":"2015","journal-title":"Spectrosc. Spect. Anal."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"845","DOI":"10.1016\/j.saa.2008.12.002","article-title":"Study on discrimination of roast green tea (Camellia sinensis L.) according to geographical origin by FT-NIR spectroscopy and supervised pattern recognition","volume":"72","author":"Chen","year":"2009","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/24\/8\/1550\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T12:46:42Z","timestamp":1760186802000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/24\/8\/1550"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,4,19]]},"references-count":40,"journal-issue":{"issue":"8","published-online":{"date-parts":[[2019,4]]}},"alternative-id":["molecules24081550"],"URL":"https:\/\/doi.org\/10.3390\/molecules24081550","relation":{},"ISSN":["1420-3049"],"issn-type":[{"type":"electronic","value":"1420-3049"}],"subject":[],"published":{"date-parts":[[2019,4,19]]}}}