Spectroscopy and Spectral Analysis, Volume. 42, Issue 9, 2875(2022)
Origin Traceability of Atractylodes Macrocephala Koidz. by Using Three-Way Fluorescence Coupled With Chemometrics
Figures & Tables(11)
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
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
Fig. 4. Typical EEM contour map of AM samples in different provinces after deducting scattering
(a): Anhui AM; (b): Hunan AM; (c): Zhejiang AM
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
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
Fig. 7. Three-way scatter diagram of training samples based on the scores of the first three latent variables of PLS-DA
Table 1. Geographical and weather conditions and the number of samples when picking AM (The prediction set samplesare not included)
View tableView in ArticleTable 1. Geographical and weather conditions and the number of samples when picking AM (The prediction set samplesare not included)
样本数 东经 北纬 海拔/m 温度/℃ 湿度/% 天气 亳州1 15 115°37'39″—115°37'41″ 33°44'7″—33°44'10″ 15.59~26.61 11.5~16.4 37~43 阴 安徽省 亳州2 15 115°40'54″ 33°45'41″—33°44'43″ 16.09~24.29 13.1~16.3 30~47 阴 亳州3 15 115°41'0″—115°41'3″ 33°45'34″—33°44'35″ 7.84~36.02 13.1~16.5 38~46 阴 平江1 15 113°35'38″—113°48'4″ 28°39'13″—28°59'28″ 75.5~463.3 10.2~11.2 68~76 阴 湖南省 平江2 15 114°2'17″—114°2'21″ 28°47'26″—28°47'32″ 149.32~158.59 13.2~15.3 56~59 阴 平江3 15 114°2'16″—114°2'18″ 28°47'25″—28°47'28″ 150.00~168.32 11.6~12.7 65~72 阴 磐安 10 120°23'26″—120°23'28″ 28°56'46″—28°56'47″ 60.08~411.71 8.3~10.2 70~91 阴 浙江省 天台 10 120°49'2″ 29°12'5″ 512.7 9.8~13.5 56~69 阴 新昌 15 120°49'11″—120°49'13″ 29°15'8″—29°15'26″ 433.3~446.92 12.5~19 49~78 阴
Table 2. Chinese and English names, molecular weights, concentrations, structural formulas, purity and production companies of 17 standard substances that may exist in AM
View tableView in ArticleTable 2. Chinese and English names, molecular weights, concentrations, structural formulas, purity and production companies of 17 standard substances that may exist in AM
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) 372.4 0.17 
≥98% 博美生物科技有限公司 2 β-谷甾醇(β-sitosterol) 414.7 9.7 
≥98% 博美生物科技有限公司 3 东莨菪内酯(Scopoletin) 192.2 9.68 
≥98% 博美生物科技有限公司 4 羽扇豆醇(Lupeol) 426.7 8.7 
≥98% 博美生物科技有限公司 5 芹菜素(Apigenin) 270.2 12.52 
≥98% 博美生物科技有限公司 6 木香烃内酯(Costunlide) 232.3 12.34 
98% 博美生物科技有限公司 7 7-羟基香豆素(7-Hydroxycoumarin) 162.1 0.176 
≥98% 博美生物科技有限公司 8 咖啡酸(Caffeic acid) 180.2 8.68 
≥98% 博美生物科技有线公司 9 阿魏酸(Ferulic acid) 194.2 9.82 
≥98% 博美生物科技有限公司 10 原儿茶酸(Protocatechuic acid) 154.1 9.04 
≥98% 博美生物科技有限公司 11 白术内酯Ⅰ(Atractylenolide Ⅰ) 230.3 9.5 
≥98% 上海源叶生物科技有限公司 12 白术内酯Ⅱ(Atractylenolide Ⅱ) 232.3 10.08 
≥98% 上海源叶生物科技有限公司 13 白术内酯Ⅲ(Atractylenolide Ⅲ) 248.3 8.46 
≥98% 上海源叶生物科技有限公司 14 木犀草素(Luteolin) 286.2 8.4 
≥98% 上海源叶生物科技有限公司 15 苍术酮(Atractylon) 216.3 8.42 
≥98% 上海源叶生物科技有限公司 16 苍术素(Atractylodin) 182.2 7.6 
99.5% 成都普思生物科技股份有限公司 17 苍术苷A(Atractyloside A) 448.5 4.68 
≥98% 甄准生物科技公司
Table 3. The complexity parameters (LVs/
k ) of the PLS-DA andk NN classification models, the classificationaccurate rate, specificity and sensitivity obtained by cross-validation, training set, test set and prediction setView tableView in ArticleTable 3. The complexity parameters (LVs/
k ) of the PLS-DA andk NN classification models, the classificationaccurate rate, specificity and sensitivity obtained by cross-validation, training set, test set and prediction set模型 LVs/k CCR/% 特异性a/% 灵敏度b/% 安徽 湖南 浙江 安徽 湖南 浙江 交叉验证 91 98 92 96 97 91 81 PLS-DA 10 训练集 100 100 100 100 100 100 100 测试集 87 95 89 95 100 91 63 交叉验证 88 95 93 94 91 88 85 kNN 2 训练集 88 95 93 94 91 88 85 测试集 73 89 89 82 100 55 63
Table 4. Confusion matrix of training set, test set and prediction set obtained by PLS-DA and
k NN classification methods in AM classification modelView tableView in ArticleTable 4. Confusion matrix of training set, test set and prediction set obtained by PLS-DA and
k NN classification methods in AM classification model模型 真实 PLS-DA kNN 预测 安徽 湖南 浙江 安徽 湖南 浙江 安徽 34 0 0 31 1 2 训练集 湖南 0 34 0 2 30 2 浙江 0 0 27 1 3 23 安徽 11 0 1 11 1 1 测试集 湖南 0 10 2 0 6 2 浙江 0 1 5 0 4 5 安徽 0 0 1 0 0 0 预测集 湖南 0 0 1 0 0 1 浙江 0 0 8 0 0 9
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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
Paper Information
Category: Research Articles
Received: May. 25, 2021
Accepted: Aug. 24, 2021
Published Online: Nov. 17, 2022
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