• Spectroscopy and Spectral Analysis
  • Vol. 42, Issue 9, 2875 (2022)
Wei CHEN1、1;, Hai-long WU1、1; *;, Tong WANG1、1; *;, Yue-yue CHANG1、1;, Yao CHEN2、2;, Jian YANG3、3;, Hai-yan FU4、4;, Xiao-long YANG4、4;, Xu-fu LI5、5;, and Ru-qin YU1、1;
Author Affiliations
  • 11. State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China
  • 22. Hunan Key Lab of Biomedical Materials and Devices, College of Life Sciences and Chemistry, Hunan University of Technology, Zhuzhou 412008, China
  • 33. National Resource Center for Chinese Materia Medica, China Academy of Chinese Medical Sciences, State Key Laboratory Breeding Base of Dao-di Herbs, Beijing 100700, China
  • 44. The Modernization Engineering Technology Research Center of Ethnic Minority Medicine of Hubei Province, School of Pharmaceutical Sciences, South-Central University for Nationalities, Wuhan 430074, China
  • 55. Beijing Tongrentang Pingjiang Atractylodes Macrocephala Koidz. Co., Ltd., Pingjiang 414500, China
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    DOI: 10.3964/j.issn.1000-0593(2022)09-2875-09 Cite this Article
    Wei CHEN, Hai-long WU, Tong WANG, Yue-yue CHANG, Yao CHEN, Jian YANG, Hai-yan FU, Xiao-long YANG, Xu-fu LI, Ru-qin YU. Origin Traceability of Atractylodes Macrocephala Koidz. by Using Three-Way Fluorescence Coupled With Chemometrics[J]. Spectroscopy and Spectral Analysis, 2022, 42(9): 2875 Copy Citation Text show less
    Sampling points of AM in this work
    Fig. 1. Sampling points of AM in this work
    (a) The relationship between fluorescence intensity of excitation/emission wavelength of 280/355 nm and extractant type and extractant ratio; (b) The relationship between fluorescence intensity of excitation/emission wavelength of 355/430 nm and extractant type and extractant ratio; (c) Variation of fluorescence intensity with ultrasonic time
    Fig. 2. (a) The relationship between fluorescence intensity of excitation/emission wavelength of 280/355 nm and extractant type and extractant ratio; (b) The relationship between fluorescence intensity of excitation/emission wavelength of 355/430 nm and extractant type and extractant ratio; (c) Variation of fluorescence intensity with ultrasonic time
    Rayleigh scattering eliminated from EEM data by interpolation(a): Raw data with visible Rayleigh scattering; (b): Defect data after deducting Rayleigh scattering; (c): Data repaired by interpolation
    Fig. 3. Rayleigh scattering eliminated from EEM data by interpolation
    (a): Raw data with visible Rayleigh scattering; (b): Defect data after deducting Rayleigh scattering; (c): Data repaired by interpolation
    Typical EEM contour map of AM samples in different provinces after deducting scattering(a): Anhui AM; (b): Hunan AM; (c): Zhejiang AM
    Fig. 4. Typical EEM contour map of AM samples in different provinces after deducting scattering
    (a): Anhui AM; (b): Hunan AM; (c): Zhejiang AM
    The normalized excitation spectra profiles (a), the normalized emission spectra profiles (b) and the relative concentration spectra profiles (c) obtained by ATLD analysis of three-way matrix with N=3
    Fig. 5. The normalized excitation spectra profiles (a), the normalized emission spectra profiles (b) and the relative concentration spectra profiles (c) obtained by ATLD analysis of three-way matrix with N=3
    The normalized excitation spectra profiles (a) and normalized emission spectra profiles (b) of 7 standard substances with fluorescence signals that may be contained in AM
    Fig. 6. The normalized excitation spectra profiles (a) and normalized emission spectra profiles (b) of 7 standard substances with fluorescence signals that may be contained in AM
    Three-way scatter diagram of training samples based on the scores of the first three latent variables of PLS-DA
    Fig. 7. Three-way scatter diagram of training samples based on the scores of the first three latent variables of PLS-DA
    样本数东经北纬海拔/m温度/℃湿度/%天气
    亳州115115°37'39″—115°37'41″33°44'7″—33°44'10″15.59~26.6111.5~16.437~43
    安徽省亳州215115°40'54″33°45'41″—33°44'43″16.09~24.2913.1~16.330~47
    亳州315115°41'0″—115°41'3″33°45'34″—33°44'35″7.84~36.0213.1~16.538~46
    平江115113°35'38″—113°48'4″28°39'13″—28°59'28″75.5~463.310.2~11.268~76
    湖南省平江215114°2'17″—114°2'21″28°47'26″—28°47'32″149.32~158.5913.2~15.356~59
    平江315114°2'16″—114°2'18″28°47'25″—28°47'28″150.00~168.3211.6~12.765~72
    磐安10120°23'26″—120°23'28″28°56'46″—28°56'47″60.08~411.718.3~10.270~91
    浙江省天台10120°49'2″29°12'5″512.79.8~13.556~69
    新昌15120°49'11″—120°49'13″29°15'8″—29°15'26″433.3~446.9212.5~1949~78
    Table 1. Geographical and weather conditions and the number of samples when picking AM (The prediction set samplesare not included)
    序号名称分子量浓度/
    (μg·mL-1)
    结构式纯度公司
    1紫丁香苷(Syringin)372.40.17≥98%博美生物科技有限公司
    2β-谷甾醇(β-sitosterol)414.79.7≥98%博美生物科技有限公司
    3东莨菪内酯(Scopoletin)192.29.68≥98%博美生物科技有限公司
    4羽扇豆醇(Lupeol)426.78.7≥98%博美生物科技有限公司
    5芹菜素(Apigenin)270.212.52≥98%博美生物科技有限公司
    6木香烃内酯(Costunlide)232.312.3498%博美生物科技有限公司
    77-羟基香豆素(7-Hydroxycoumarin)162.10.176≥98%博美生物科技有限公司
    8咖啡酸(Caffeic acid)180.28.68≥98%博美生物科技有线公司
    9阿魏酸(Ferulic acid)194.29.82≥98%博美生物科技有限公司
    10原儿茶酸(Protocatechuic acid)154.19.04≥98%博美生物科技有限公司
    11白术内酯Ⅰ(Atractylenolide Ⅰ)230.39.5≥98%上海源叶生物科技有限公司
    12白术内酯Ⅱ(Atractylenolide Ⅱ)232.310.08≥98%上海源叶生物科技有限公司
    13白术内酯Ⅲ(Atractylenolide Ⅲ)248.38.46≥98%上海源叶生物科技有限公司
    14木犀草素(Luteolin)286.28.4≥98%上海源叶生物科技有限公司
    15苍术酮(Atractylon)216.38.42≥98%上海源叶生物科技有限公司
    16苍术素(Atractylodin)182.27.699.5%成都普思生物科技股份有限公司
    17苍术苷A(Atractyloside A)448.54.68≥98%甄准生物科技公司
    Table 2. Chinese and English names, molecular weights, concentrations, structural formulas, purity and production companies of 17 standard substances that may exist in AM
    模型LVs/kCCR/%特异性a/%灵敏度b/%
    安徽湖南浙江安徽湖南浙江
    交叉验证91989296979181
    PLS-DA10训练集100100100100100100100
    测试集879589951009163
    交叉验证88959394918885
    kNN2训练集88959394918885
    测试集738989821005563
    Table 3. The complexity parameters (LVs/k) of the PLS-DA and kNN classification models, the classificationaccurate rate, specificity and sensitivity obtained by cross-validation, training set, test set and prediction set
    模型真实
    PLS-DAkNN
    预测安徽湖南浙江安徽湖南浙江
    安徽34003112
    训练集湖南03402302
    浙江00271323
    安徽11011111
    测试集湖南0102062
    浙江015045
    安徽001000
    预测集湖南001001
    浙江008009
    Table 4. Confusion matrix of training set, test set and prediction set obtained by PLS-DA and kNN classification methods in AM classification model
    Wei CHEN, Hai-long WU, Tong WANG, Yue-yue CHANG, Yao CHEN, Jian YANG, Hai-yan FU, Xiao-long YANG, Xu-fu LI, Ru-qin YU. Origin Traceability of Atractylodes Macrocephala Koidz. by Using Three-Way Fluorescence Coupled With Chemometrics[J]. Spectroscopy and Spectral Analysis, 2022, 42(9): 2875
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