利用已知混合物拉曼光谱改善混合物成分识别精度的方法 
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Method for Improving Identification Accuracy of Components in Mixtures Using Raman Spectra of Known Mixtures
1 江南大学轻工过程先进控制教育部重点实验室, 江苏 无锡 214122
2 北京卓立汉光仪器有限公司, 北京 101102
图 & 表
图 1. 手持式拉曼光谱仪测得的6种纯净物的原始光谱
Fig. 1. Original spectra of six pure substances measured by hand-held Raman spectrometer
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图 2. 预处理后6种纯净物的拉曼光谱
Fig. 2. Raman spectra of six pure substances after preprocessing
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图 3. 重叠峰的区域划分与分解。(a)区域划分;(b)分解
Fig. 3. Diagrams of overlapping peak region division and decomposition. (a) Region division; (b) decomposition
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图 4. 算法流程图
Fig. 4. Flowchart of algorithm
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图 5. 谱峰偏移示意图
Fig. 5. Schematic of spectral peak shift
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表 1不同组分的已知混合物
Table1. Known mixtures with different components
| Mixture type | Component | Volume ratio |
|---|
| Ternary(45) | ① ethanol,acetonitrile,acetone② acetone,cyclohexane,diacetone alcohol③ cyclohexane,diacetone alcohol,diethyl malonate④ ethanol,diacetone alcohol,diethyl malonate⑤ ethanol,acetonitrile,diethyl malonate | 7∶2∶1,5∶3∶2,4∶3∶3,2∶1∶7,3∶2∶5,3∶3∶4,1∶7∶2,2∶5∶3,3∶4∶3 | | Quaternary(36) | ① acetonitrile,acetone,cyclohexane,ethanol② acetone,cyclohexane,diacetone alcohol,diethyl malonate③ ethanol,acetonitrile,diacetone alcohol,diethyl malonate | 6∶2∶1∶1,5∶2∶2∶1,4∶3∶2∶1,2∶1∶1∶6,2∶2∶1∶5,3∶2∶1∶4,1∶1∶6∶2,2∶1∶5∶2,2∶1∶4∶3,1∶6∶2∶1,1∶5∶2∶2,1∶4∶3∶2 |
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表 2不同组分的待识别混合物
Table2. Mixtures to be identified with different components
| Mixture type | Component | Volume ratio |
|---|
| Ternary(45) | ① acetone,diacetone alcohol,diethyl malonate② ethanol,acetone,diacetone alcohol③ ethanol,acetone,cyclohexane④ ethanol,cyclohexane,diethyl malonate⑤ acetonitrile,acetone,diacetone alcohol | 7∶2∶1,5∶3∶2,4∶3∶3,2∶1∶7,3∶2∶5,3∶3∶4,1∶7∶2,2∶5∶3,3∶4∶3 | | Quaternary(36) | ① ethanol,acetone,diacetone alcohol,diethyl malonate② ethanol,acetonitrile,acetone,diethyl malonate③ ethanol,acetonitrile,acetone,diacetone alcohol | 6∶2∶1∶1,5∶2∶2∶1,4∶3∶2∶1,2∶1∶1∶6,2∶2∶1∶5,3∶2∶1∶4,1∶1:6∶2,2∶1∶5∶2,2∶1∶4∶3,1∶6∶2∶1,1∶5∶2∶2,1∶4∶3∶2 |
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表 3各方法对混合物的识别精度
Table3. Identification accuracy of each method
| Mixture | Identification accuracy | Total number of components |
|---|
| SM | PDM | PMDM |
|---|
| Ternary | 91.85%(124) | 86.67%(117) | 96.30%(130) | 135 | | Quaternary | 68.75%(99) | 66.67%(96) | 89.58%(129) | 144 | | Total | 79.93%(223) | 76.34%(213) | 92.83%(259) | 279 |
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表 4单个组分的识别精度
Table4. Identification accuracy of individual component
| Component | Identification accuracy | Total number of components |
|---|
| SM | PDM | PMDM |
|---|
| Ethanol | 55.56%(35) | 74.60%(47) | 93.65%(59) | 63 | | Acetonitrile | 100%(33) | 100%(33) | 100%(33) | 33 | | Acetone | 80.56%(58) | 85.92%(61) | 90.28%(65) | 72 | | Cyclohexane | 100%(18) | 100%(18) | 100%(18) | 18 | | Diacetone alcohol | 90.20%(46) | 58.82%(30) | 93.73%(48) | 51 | | Diethyl malonate | 78.57%(33) | 57.14%(24) | 85.95%(36) | 42 |
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表 5不同大小的已知数据库下的识别精度
Table5. Identification accuracy under different sizes of known databases %
| Number of groups | Group 1 | Group 2 | Group 3 | Group 4 | Group 5 | Group 6 | Group 7 | Group 8 |
|---|
| 2 | 84.95 | 86.74 | 88.89 | 88.89 | 89.25 | 89.61 | 90.32 | 90.68 | | 4 | 86.74 | 90.68 | 93.62 | 93.62 | 93.62 | 94.34 | 94.70 | 94.70 | | 6 | 89.61 | 93.27 | 95.06 | 95.42 | 96.49 | 96.58 | 97.21 | 97.92 |
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季明强, 朱启兵, 黄敏, 张丽文, 雷泽民, 张恒. 利用已知混合物拉曼光谱改善混合物成分识别精度的方法[J]. 中国激光, 2020, 47(11): 1111001. Ji Mingqiang, Zhu Qibing, Huang Min, Zhang Liwen, Lei Zemin, Zhang Heng. Method for Improving Identification Accuracy of Components in Mixtures Using Raman Spectra of Known Mixtures[J]. Chinese Journal of Lasers, 2020, 47(11): 1111001.
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