Rapid Assessment of Critical Quality Attributes of Chinese Materia Medica (Ⅱ): Strategy of NIR Assignment
PEI Yan-ling, WU Zhi-sheng*, SHI Xin-yuan, ZHOU Lu-wei, QIAO Yan-jiang*
Key Laboratory of TCM-Information Engineering of State Administration of TCM, Beijing Key Laboratory for Basic and Development Research on Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100102, China
Abstract:The present paper firstly reviewed the research progress and main methods of NIR spectral assignment coupled with our research results. Principal component analysis was focused on characteristic signal extraction to reflect spectral differences. Partial least squares method was concerned with variable selection to discover characteristic absorption band. Two-dimensional correlation spectroscopy was mainly adopted for spectral assignment. Autocorrelation peaks were obtained from spectral changes, which were disturbed by external factors, such as concentration, temperature and pressure. Density functional theory was used to calculate energy from substance structure to establish the relationship between molecular energy and spectra change. Based on the above reviewed method, taking a NIR spectral assignment of chlorogenic acid as example, a reliable spectral assignment for critical quality attributes of Chinese materia medica (CMM) was established using deuterium technology and spectral variable selection. The result demonstrated the assignment consistency according to spectral features of different concentrations of chlorogenic acid and variable selection region of on-line NIR model in extract process. Although spectral assignment was initial using an active pharmaceutical ingredient, it is meaningful to look forward to the futurity of the complex components in CMM. Therefore, it provided methodology for NIR spectral assignment of critical quality attributes in CMM.
[1] ZHAO Chao, LI Hui-jun, CHEN Jun, et al(赵 超, 李会军, 陈 君,等). Journal of China Pharmaceutical University(中国药科大学学报), 2012, 43(3): 283. [2] LIU Rong-xia, YE Min, GUO De-an(刘荣霞, 叶 敏, 果德安). Chinese Journal of Natural Medicines(中国天然药物), 2006, 4(5): 332. [3] XU Bing, SHI Xin-yuan, QIAO Yan-jiang, et al(徐 冰, 史新元, 乔延江, 等). China Journal of Chinese Materia Medicine(中国中药杂志), 2013, 38(5): 15. [4] XIAO Xiao-he, JIN Cheng, ZHAO Zhong-zhen, et al(肖小河, 金 城, 赵中振, 等). China Journal of Chinese Materia Medicine(中国中药杂志), 2007, 32(14): 1377. [5] FENG Yan-chun, HU Chang-qin(冯艳春, 胡昌勤). Chinese Health Standard Management(中国卫生标准管理), 2010, 1(1): 61. [6] LIU Dan, JIA Xiao-bin, YU Dan-hong(刘 丹, 贾晓斌, 郁丹红). China Journal of Chinese Materia Medicine(中国中药杂志), 2012, 37(6): 865. [7] Lü Lin-ang, SHI Tao, YANG Hui-hua, et al(吕林昂, 师 涛, 杨辉华, 等). Chinese Traditional and Herbal Drugs(中草药), 2009, 40(2): 224. [8] ZHOU Xiang-yang, LIN Chun-zhong, HU Xiang-na, et al(周向阳, 林纯忠, 胡祥娜, 等). Food Science(食品科学), 2004, 25(5): 151. [9] NI Zhen, BIANBA Zhuo-ma, A Ping(尼 珍, 边巴卓玛, 阿 萍). Chinese Journal of Pharmaceutical Analysis(药物分析杂志), 2013, 33(3): 511. [10] RAO Wei-wen, ZHONG Jian-li, ZHANG Zhi-jun(饶伟文, 钟建理, 张治军). Capital Medicine (首都医药), 2009, 10: 55. [11] LI Wen-long, XU Jin-zhong, LIU Shao-yong, et al(李文龙, 徐金钟, 刘绍勇, 等). Chinese Journal of Pharmaceutical Analysis(药物分析杂志), 2009, 29(10): 1602. [12] XING Zhi-na, ZHANG Da-lei(邢志娜, 张达磊). Li Shizhen Medicine and Materia Medica Research(时珍国医国药), 2005, 16(5): 416. [13] FU You-zhen, WANG Bin, YANG Tian-ming, et al(付友珍, 王 斌, 杨天明, 等). Chemistry & Bioengineering(化学与生物工程), 2009, 26(5): 75. [14] SI Nan, YANG Liu, WANG Hong-jie, et al(司 南, 杨 柳, 王宏洁, 等). Drug & Clinic(现代药物与临床), 2013, 28(4): 542. [15] JIANG Hong, JIANG Yan, ZHAO Ya-ping, et al(姜 红, 江 燕, 赵亚萍, 等). Chinese Pharmaceutical Affairs(中国药事), 2011, 25(6): 564. [16] SUI Cheng-lin, WU Zhi-sheng, LIN Zhao-zhou, et al(隋丞琳, 吴志生, 林兆洲, 等). China Journal of Chinese Materia Medicine(中国中药杂志), 2012, 37(12): 1751. [17] DU Min, WU Zhi-sheng, LIN Zhao-zhou, et al(杜 敏, 吴志生, 林兆洲, 等). Chinese Journal of Pharmaceutical Analysis(药物分析杂志), 2012, 32(10): 1796. [18] Xu B, Wu Z S, Lin Z Z, et al. Analytica Chimica Acta, 2012, 720: 22. [19] Jerry W, Jr Lois Weyer. Practical Guide and Spectral Atles for Interpretive Near-Infred Spectroscopy (2nd Ed.). CRC Press, 2012. [20] Yukihiro O. Analytical Science, 2012, 28: 545. [21] Xu F, Shi X P, Li S C, et al. Bioorganic & Medicinal Chemistry, 2010, 18: 1806. [22] LIANG Gui-zhao, MEI Hu, ZHOU Yuan, et al(梁桂兆, 梅 虎, 周 原, 等). Chinese Journal of Analytical Chemistry(分析化学), 2006, 34(3): 329. [23] XU Lu, HU Jian-qiang(许 禄, 胡建强). Chinese Journal of Analytical Chemistry(分析化学), 2001, 29(8): 936. [24] PENG Yan-fang, SHI Xin-yuan, PEI Yan-ling, et al(彭严芳, 史新元, 裴艳玲, 等). International Process Analysis & Control Congress, China 2013(2013中国国际过程分析与控制会议论文集), 2013. 8. [25] LI Yan-zhou, MIN Shun-geng, LIU Xia(李彦周, 闵顺耕, 刘 霞). Chinese Journal of Analytical Chemistry(分析化学), 2007, 35(9): 1331. [26] ZHANG Ping, YAN Ji-hong, ZHU Zhi-hua, et al(张 萍, 闫继红, 朱志华, 等). Modern Scientific Instruments(现代科学仪器), 2006, 1: 60. [27] Daniel C, Heather E S, Mark G. Agricultural and Food Chemistry, 2003, 51(26): 7703. [28] WU Yan-tao, MU Tong-na, XING Li, et al(吴燕涛, 穆同娜, 兴 丽, 等). Chinese Journal of Analysis Laboratory(分析实验室), 2013, 32(4): 59. [29] WU Qiong, YUAN Zhong-hu, WANG Xiao-ning(吴 琼, 原忠虎, 王晓宁). Journal of Shenyang University(沈阳大学学报), 2007, 19(2): 33. [30] LIU Wen-hui, LI Yu, JI Yu-jia, et al(刘文慧, 李 雨, 纪玉佳, 等). Journal of Shan Dong University(Health Science)(山东大学学报·医学版), 2012, 50(1): 151. [31] FENG Hai, XU Guang-ming, LIU Di-xia, et al(冯 海, 徐光明, 刘迪霞, 等). Chinese Journal of Analytical Chemistry(分析化学), 2001, 29(2): 175. [32] Slobdan S, Yukihiro O. Analytica Chimica Acta, 2001, 73: 64. [33] LIU Bing, BI Kai-shun, SUN Li-xin, et al(刘 冰, 毕开顺, 孙立新, 等). Modernization of Traditional Chinese Medicine and Materia Medica--World science and Technology(世界科学技术-中医药现代化), 2009, 11(3): 388. [34] LI Dan, SU Xiao-sheng, MENG Yun-dong, et al(李 丹, 苏晓声, 孟云东, 等). Printed Circuit Information(印制电路信息), 2013, 4: 54. [35] LU Jun, XIANG Bing-ren, LIU Hao(陆 珺, 相秉仁, 刘 浩). Progress in Pharmaceutical Sciences(药学进展), 2007, 31(7): 301. [36] Miroslaw A C. Taylor & Francis, 2011, 46: 67. [37] Miroslaw A C. Applied Spectroscopy, 1999, 53: 1392. [38] Noda I, Miroslaw A C, Yukihiro O, et al. Focal Point, 2000, 54: 236. [39] Anthea L F, Kerry L W, Renata R, et al. Food Chemistry, 2013, 139:115. [40] LIU Hao, HUANG Yan-ping, GAO Hong-bin, et al(刘 浩, 黄艳萍, 高鸿彬, 等). Computers and Applied Chemistry(计算机与应用化学), 2008, 25(6): 724. [41] LIU Hao, XIANG Bing-ren, QU Ling-bo, et al(刘 浩, 相秉仁, 屈凌波, 等). Journal of China Pharmaceutical University(中国药科大学学报), 2006, 37(2): 181. [42] LIU Shu-bin(刘树斌). Acta Physico-Chimica Sinica(物理化学学报), 2009, 25(3): 590. [43] LI Le-min, LIU-Jun(黎乐民, 刘 俊). China Basic Science(中国基础科学), 2005, 3: 27. [44] HUANG Mei-chun(黄美纯). Progress in Physis(物理学进展), 2000, 20(3): 199. [45] Yoshisuke F, Yasushi O, Yoshiaki H, et al. Chemical Physics Letters, 2009, 482: 320. [46] DU Dong-mei, FU Ai-ping, ZHOU Zheng-yu, et al(杜冬梅, 付爱萍, 周正宇, 等). Chinese Journal of Chemical Physics(化学物理学报), 2000, 13(4): 442. [47] Monicka J C, James C. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011, 78: 718. [48] Erdogdu Y, Unsalan O, Sajan D, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2010, 76: 130. [49] Wu Z S, Sui C L, XU B, et al. Journal of Pharmaceutical and Biomedical Analysis, 2013, 77: 16.