太赫兹光谱技术在生物医学检测中的定性与定量分析算法
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摘要
提出了两种有效混合物成分的定性与定量分析算法。针对混合物中每种成分太赫兹光谱已知的情况,提出了已知混合物成分光谱分析法,该方法具有步骤简单、样本需求量少的优点。而针对成分过多或部分成分光谱无法有效获得的情况,提出了未知混合物成分光谱分析法,该方法适用于多成分混合物,具有精度较高的优点,样本需求量多于已知混合物成分光谱分析法,但计算量相比传统算法大幅缩减。相关工作为生物医学领域中关键物质的识别和测量提供了新的思路和方法。
This study proposes two effective algorithms for the qualitative and quantitative analysis of components in a mixture. For cases wherein the spectrum of each component in the mixture can be obtained in advance, we develop a simple process, namely "known component analysis(KCA)," which requires a small number of samples. In contrast, for cases wherein a mixture contains many components or the spectra of some components cannot be obtained, we develop "unknown components analysis(UCA)," whose calculation time is considerably less than those of the traditional algorithms. Compared to KCA, UCA requires more samples to be analyzed to ensure the high accuracy rate. These proposed algorithms provide new ways to detect and measure key biomedical substances.
This study proposes two effective algorithms for the qualitative and quantitative analysis of components in a mixture. For cases wherein the spectrum of each component in the mixture can be obtained in advance, we develop a simple process, namely "known component analysis(KCA)," which requires a small number of samples. In contrast, for cases wherein a mixture contains many components or the spectra of some components cannot be obtained, we develop "unknown components analysis(UCA)," whose calculation time is considerably less than those of the traditional algorithms. Compared to KCA, UCA requires more samples to be analyzed to ensure the high accuracy rate. These proposed algorithms provide new ways to detect and measure key biomedical substances.
引文
[1] Li T,Ma H Y,Peng Y,et al.Gaussian numerical analysis and terahertz spectroscopic measurement of homocysteine[J].Biomedical Optics Express,2018,9(11):5467-5476.
[2] Zhang X N,Chen J,Zhou Z K.THz time-domain spectroscopy technology[J].Laser & Optoelectronics Progress,2005,42(7):35-38.张兴宁,陈稷,周泽魁.太赫兹时域光谱技术[J].激光与光电子学进展,2005,42(7):35-38.
[3] Zhou L,Chen L G,Ren G H,et al.Monitoring cis-to-trans isomerization of azobenzene using terahertz time-domain spectroscopy[J].Physical Chemistry Chemical Physics,2018,20(42):27205-27213.
[4] Chen T,Cai Z H.Terahertz time-domain spectroscopy of L-,D- and DL-arabinose[J].Laser & Optoelectronics Progress,2018,55(6):063001.陈涛,蔡治华.L-,D-和DL-阿拉伯糖的太赫兹时域光谱研究[J].激光与光电子学进展,2018,55(6):063001.
[5] Zhao S S,Chen S J,Shen J L.Identification of terahertz absorption spectra of illicit drugs using support vector machines [J].Chinese Journal of Lasers,2009,36(3):752-757.赵树森,陈思嘉,沈京玲.用支持向量机识别毒品的太赫兹吸收光谱[J].中国激光,2009,36(3):752-757.
[6] Fischer B M,Walther M,Uhd Jepsen P.Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy[J].Physics in Medicine & Biology,2002,47(21):3807-3814.
[7] Kawase K,Ogawa Y,Watanabe Y,et al.Non-destructive terahertz imaging of illicit drugs using spectral fingerprints[J].Optics Express,2003,11(20):2549-2554.
[8] Yue W W,Wang W N,Zhao G Z,et al.THz spectrum of aromatic amino acid[J].Acta Physica Sinica,2005,54(7):3094-3099.岳伟伟,王卫宁,赵国忠,等.芳香族氨基酸的太赫兹光谱研究[J].物理学报,2005,54(7):3094-3099.
[9] Chen W Q,Peng Y,Jiang X K,et al.Isomers identification of 2-hydroxyglutarate acid disodium salt (2HG) by terahertz time-domain spectroscopy[J].Scientific Reports,2017,7:12166.
[10] Peng Y,Yuan X R,Zou X,et al.Terahertz identification and quantification of neurotransmitter and neurotrophy mixture[J].Biomedical Optics Express,2016,7(11):4472-4479.
[11] Shen Y C,Upadhya P C,Linfield E H,et al.Temperature-dependent low-frequency vibrational spectra of purine and adenine[J].Applied Physics Letters,2003,82(14):2350-2352.
[12] Peng Y,Shi C J,Xu M Q,et al.Qualitative and quantitative identification of components in mixture by terahertz spectroscopy[J].IEEE Transactions on Terahertz Science and Technology,2018,8(6):696-701.
[13] Walther M,Fischer B,Schall M,et al.Far-infrared vibrational spectra of all-trans,9-cis and 13-cis retinal measured by THz time-domain spectroscopy[J].Chemical Physics Letters,2000,332(3/4):389-395.
[14] Liu G F,Zhang Z Y,Ma S H,et al.Quantitative measurement of mixtures by terahertz time-domain spectroscopy[J].Journal of Chemical Sciences,2009,121(4):515-520.
[15] Chen T,Li Z,Hu F R,et al.Quantitative analysis of mixtures using terahertz time-domain spectroscopy and different PLS algorithms[J].Advanced Materials Research,2013,804:23-28.
[16] Naftaly M,Miles R E.Terahertz time-domain spectroscopy for material characterization[J].Proceedings of the IEEE,2007,95(8):1658-1665.
[17] Ji T,Zhao H W,Zhang Z Y,et al.Terahertz time-domain spectroscopy of D-,L-,and DL- penicillamines[J].Acta Physico-Chimica Sinica,2006,22(9):1159-1162.吉特,赵红卫,张增艳,等.D-、L-和DL-青霉胺的太赫兹时域光谱[J].物理化学学报,2006,22(9):1159-1162.
[18] Ueno Y,Rungsawang R,Tomita I,et al.Quantitative measurements of amino acids by terahertz time-domain transmission spectroscopy[J].Analytical Chemistry,2006,78(15):5424-5428.
[19] Zhang Z Y,Yu X H,Zhao H W,et al.Component analysis to isomer mixture with THz-TDS[J].Optics Communications,2007,277(2):273-276.
[20] Hua Y F,Zhang H J.Qualitative and quantitative detection of pesticides with terahertz time-domain spectroscopy[J].IEEE Transactions on Microwave Theory and Techniques,2010,58(7):2064-2070.
[21] El Haddad J,de Miollis F,Bou Sleiman J,et al.Chemometrics applied to quantitative analysis of ternary mixtures by terahertz spectroscopy[J].Analytical Chemistry,2014,86(10):4927-4933.
[22] Truong B C Q,Fitzgerald A J,Fan S T,et al.Concentration analysis of breast tissue phantoms with terahertz spectroscopy[J].Biomedical Optics Express,2018,9(3):1334-1349.
[23] Palermo R,Cogdill R P,Short S M,et al.Density mapping and chemical component calibration development of four-component compacts via terahertz pulsed imaging[J].Journal of Pharmaceutical and Biomedical Analysis,2008,46(1):36-44.
[24] Savitzky A,Golay M J E.Smoothing and differentiation of data by simplified least squares procedures[J].Analytical Chemistry,1964,36(8):1627-1639.
[25] Lu J.Parallelizing Mallat algorithm for 2-D wavelet transforms[J].Information Processing Letters,1993,45(5):255-259.
[26] Server A,Josefsen R,Kulle B,et al.Proton magnetic resonance spectroscopy in the distinction of high-grade cerebral gliomas from single metastatic brain tumors[J].Acta Radiologica,2010,51(3):316-325.
[27] Sarkar B K,Chakraborty C,Sharma A R,et al.Novel biomarker for prostate cancer diagnosis by MRS[J].Frontiers in Bioscience,2014,19(7):1186-1201.
[28] Chang C C,Lin C J.LIBSVM:a library for support vector machines[J].ACM Transactions on Intelligent Systems and Technology(TIST),2011,2(3):27.
[29] Alam S,Kang M,Pyun J Y,et al.Performance of classification based on PCA,linear SVM,and multi-kernel SVM[C]//2016 Eighth International Conference on Ubiquitous and Future Networks (ICUFN),July 5-8,2016,Vienna,Austria.New York:IEEE,2016:987-989.
[30] Zhang L.The relationship between kernel functions based SVM and three-layer feedforward neural networks[J].Chinese Journal of Computers,2002,25(7):696-700.张铃.基于核函数的SVM机与三层前向神经网络的关系[J].计算机学报,2002,25(7):696-700.
[31] Feng G H.Parameter optimizing for support vector machines classification[J].Computer Engineering and Applications,2011,47(3):123-124,128.奉国和.SVM分类核函数及参数选择比较[J].计算机工程与应用,2011,47(3):123-124,128.
[2] Zhang X N,Chen J,Zhou Z K.THz time-domain spectroscopy technology[J].Laser & Optoelectronics Progress,2005,42(7):35-38.张兴宁,陈稷,周泽魁.太赫兹时域光谱技术[J].激光与光电子学进展,2005,42(7):35-38.
[3] Zhou L,Chen L G,Ren G H,et al.Monitoring cis-to-trans isomerization of azobenzene using terahertz time-domain spectroscopy[J].Physical Chemistry Chemical Physics,2018,20(42):27205-27213.
[4] Chen T,Cai Z H.Terahertz time-domain spectroscopy of L-,D- and DL-arabinose[J].Laser & Optoelectronics Progress,2018,55(6):063001.陈涛,蔡治华.L-,D-和DL-阿拉伯糖的太赫兹时域光谱研究[J].激光与光电子学进展,2018,55(6):063001.
[5] Zhao S S,Chen S J,Shen J L.Identification of terahertz absorption spectra of illicit drugs using support vector machines [J].Chinese Journal of Lasers,2009,36(3):752-757.赵树森,陈思嘉,沈京玲.用支持向量机识别毒品的太赫兹吸收光谱[J].中国激光,2009,36(3):752-757.
[6] Fischer B M,Walther M,Uhd Jepsen P.Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy[J].Physics in Medicine & Biology,2002,47(21):3807-3814.
[7] Kawase K,Ogawa Y,Watanabe Y,et al.Non-destructive terahertz imaging of illicit drugs using spectral fingerprints[J].Optics Express,2003,11(20):2549-2554.
[8] Yue W W,Wang W N,Zhao G Z,et al.THz spectrum of aromatic amino acid[J].Acta Physica Sinica,2005,54(7):3094-3099.岳伟伟,王卫宁,赵国忠,等.芳香族氨基酸的太赫兹光谱研究[J].物理学报,2005,54(7):3094-3099.
[9] Chen W Q,Peng Y,Jiang X K,et al.Isomers identification of 2-hydroxyglutarate acid disodium salt (2HG) by terahertz time-domain spectroscopy[J].Scientific Reports,2017,7:12166.
[10] Peng Y,Yuan X R,Zou X,et al.Terahertz identification and quantification of neurotransmitter and neurotrophy mixture[J].Biomedical Optics Express,2016,7(11):4472-4479.
[11] Shen Y C,Upadhya P C,Linfield E H,et al.Temperature-dependent low-frequency vibrational spectra of purine and adenine[J].Applied Physics Letters,2003,82(14):2350-2352.
[12] Peng Y,Shi C J,Xu M Q,et al.Qualitative and quantitative identification of components in mixture by terahertz spectroscopy[J].IEEE Transactions on Terahertz Science and Technology,2018,8(6):696-701.
[13] Walther M,Fischer B,Schall M,et al.Far-infrared vibrational spectra of all-trans,9-cis and 13-cis retinal measured by THz time-domain spectroscopy[J].Chemical Physics Letters,2000,332(3/4):389-395.
[14] Liu G F,Zhang Z Y,Ma S H,et al.Quantitative measurement of mixtures by terahertz time-domain spectroscopy[J].Journal of Chemical Sciences,2009,121(4):515-520.
[15] Chen T,Li Z,Hu F R,et al.Quantitative analysis of mixtures using terahertz time-domain spectroscopy and different PLS algorithms[J].Advanced Materials Research,2013,804:23-28.
[16] Naftaly M,Miles R E.Terahertz time-domain spectroscopy for material characterization[J].Proceedings of the IEEE,2007,95(8):1658-1665.
[17] Ji T,Zhao H W,Zhang Z Y,et al.Terahertz time-domain spectroscopy of D-,L-,and DL- penicillamines[J].Acta Physico-Chimica Sinica,2006,22(9):1159-1162.吉特,赵红卫,张增艳,等.D-、L-和DL-青霉胺的太赫兹时域光谱[J].物理化学学报,2006,22(9):1159-1162.
[18] Ueno Y,Rungsawang R,Tomita I,et al.Quantitative measurements of amino acids by terahertz time-domain transmission spectroscopy[J].Analytical Chemistry,2006,78(15):5424-5428.
[19] Zhang Z Y,Yu X H,Zhao H W,et al.Component analysis to isomer mixture with THz-TDS[J].Optics Communications,2007,277(2):273-276.
[20] Hua Y F,Zhang H J.Qualitative and quantitative detection of pesticides with terahertz time-domain spectroscopy[J].IEEE Transactions on Microwave Theory and Techniques,2010,58(7):2064-2070.
[21] El Haddad J,de Miollis F,Bou Sleiman J,et al.Chemometrics applied to quantitative analysis of ternary mixtures by terahertz spectroscopy[J].Analytical Chemistry,2014,86(10):4927-4933.
[22] Truong B C Q,Fitzgerald A J,Fan S T,et al.Concentration analysis of breast tissue phantoms with terahertz spectroscopy[J].Biomedical Optics Express,2018,9(3):1334-1349.
[23] Palermo R,Cogdill R P,Short S M,et al.Density mapping and chemical component calibration development of four-component compacts via terahertz pulsed imaging[J].Journal of Pharmaceutical and Biomedical Analysis,2008,46(1):36-44.
[24] Savitzky A,Golay M J E.Smoothing and differentiation of data by simplified least squares procedures[J].Analytical Chemistry,1964,36(8):1627-1639.
[25] Lu J.Parallelizing Mallat algorithm for 2-D wavelet transforms[J].Information Processing Letters,1993,45(5):255-259.
[26] Server A,Josefsen R,Kulle B,et al.Proton magnetic resonance spectroscopy in the distinction of high-grade cerebral gliomas from single metastatic brain tumors[J].Acta Radiologica,2010,51(3):316-325.
[27] Sarkar B K,Chakraborty C,Sharma A R,et al.Novel biomarker for prostate cancer diagnosis by MRS[J].Frontiers in Bioscience,2014,19(7):1186-1201.
[28] Chang C C,Lin C J.LIBSVM:a library for support vector machines[J].ACM Transactions on Intelligent Systems and Technology(TIST),2011,2(3):27.
[29] Alam S,Kang M,Pyun J Y,et al.Performance of classification based on PCA,linear SVM,and multi-kernel SVM[C]//2016 Eighth International Conference on Ubiquitous and Future Networks (ICUFN),July 5-8,2016,Vienna,Austria.New York:IEEE,2016:987-989.
[30] Zhang L.The relationship between kernel functions based SVM and three-layer feedforward neural networks[J].Chinese Journal of Computers,2002,25(7):696-700.张铃.基于核函数的SVM机与三层前向神经网络的关系[J].计算机学报,2002,25(7):696-700.
[31] Feng G H.Parameter optimizing for support vector machines classification[J].Computer Engineering and Applications,2011,47(3):123-124,128.奉国和.SVM分类核函数及参数选择比较[J].计算机工程与应用,2011,47(3):123-124,128.
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