基于熒光光譜的液態(tài)混合物檢測方法及系統(tǒng)研究
發(fā)布時(shí)間：2018-07-15 12:27
【摘要】：本文對液態(tài)混合物檢測方法及系統(tǒng)的理論和應(yīng)用基礎(chǔ)進(jìn)行了研究。將實(shí)驗(yàn)測量與量子計(jì)算相結(jié)合,研究了合成食品色素?zé)晒夤庾V機(jī)理和合成食品色素溶液熒光偏振特性;將熒光光譜技術(shù)與多變量統(tǒng)計(jì)分析算法相結(jié)合,研究了合成食品色素混合溶液中各組分的測定方法以及市售飲料的檢測方法。主要研究工作為:1.應(yīng)用GUASSIAN軟件及密度泛函理論,結(jié)合量子化學(xué)計(jì)算方法,對合成食品色素胭脂紅和新紅的分子空間結(jié)構(gòu)模型進(jìn)行了參數(shù)優(yōu)化,計(jì)算得到了它們的振動情況、前線分子軌道能量和熒光發(fā)射光譜,得到兩種色素?zé)晒夥逯挡ㄩL計(jì)算值與實(shí)驗(yàn)值的相對誤差分別為3.8%和0.78%。并且,對常被非法添加于食品的工業(yè)色素蘇丹紅I~III也用類似的方法進(jìn)行了量子計(jì)算,計(jì)算結(jié)果與實(shí)驗(yàn)結(jié)果吻合。2.實(shí)驗(yàn)測定了11種目前國家允許添加的合成食品色素溶液的熒光偏振光譜。重點(diǎn)分析了新紅和赤蘚紅分子在激發(fā)態(tài)壽命期間的偶極矩變化,得到兩者相應(yīng)發(fā)射偶極矩的平均角位移分別為3.91°和9.25°,從而推斷得到新紅和赤蘚紅分子的空間結(jié)構(gòu)。由此,建立了一種基于熒光偏振特性分析合成食品色素分子空間結(jié)構(gòu)的方法。3.分別測定了11種合成食品色素的三維常規(guī)和三維同步熒光光譜,提取了熒光特征參數(shù),在此基礎(chǔ)上研究了色素的檢測方法。應(yīng)用二階校正算法對誘惑紅與日落黃和亮藍(lán)混合溶液的三維光譜數(shù)據(jù)進(jìn)行了計(jì)算分析,得到各色素濃度,平均相對誤差在3.0%以內(nèi)。對莧菜紅和亮藍(lán)混合溶液計(jì)算得到色素濃度的平均相對誤差為11%。進(jìn)一步,應(yīng)用同步光譜數(shù)據(jù)進(jìn)行了相同算法的計(jì)算分析,得到莧菜紅色素濃度的平均相對誤差為4.0%,表明,同步光譜能有效解決光譜重疊問題,在檢測中更有優(yōu)勢。由此,建立了熒光光譜結(jié)合二階校正算法的色素檢測方法,實(shí)現(xiàn)了對混合色素溶液中各組分的定性和定量測定。4.基于同步熒光光譜,應(yīng)用平行因子算法,測定了市售雞尾酒中莧菜紅的濃度,平均相對誤差為4.0%;基于導(dǎo)數(shù)熒光光譜,應(yīng)用主成分分析方法,對市售蘋果汁飲料進(jìn)行了分類鑒別,正確率達(dá)到100%;對中成藥六味地黃丸進(jìn)行了質(zhì)量鑒別,得到有意義的結(jié)果。由此表明,熒光光譜技術(shù)結(jié)合多變量統(tǒng)計(jì)分析算法,可以實(shí)現(xiàn)液態(tài)混合物的有效檢測。本文的研究結(jié)果為熒光光譜技術(shù)應(yīng)用于液態(tài)混合物的檢測提供了技術(shù)支持,也可為復(fù)雜液態(tài)混合物檢測方法的研究提供參考。
[Abstract]:In this paper, the theory and application basis of liquid mixture detection method and system are studied. The fluorescence spectrum mechanism of synthetic food pigment and the fluorescence polarization characteristics of synthetic food pigment solution were studied by combining the experimental measurement with quantum calculation, and the fluorescence spectrum technique was combined with the multivariate statistical analysis algorithm. The determination method of each component in synthetic food pigment mixed solution and the determination method of commercial beverage were studied. The main research work is: 1. Using GUASSIAN software and density functional theory, the molecular spatial structure models of synthetic food pigment carmine and new red were optimized by using quantum chemical calculation method, and their vibration was calculated. The relative errors between the calculated and experimental values of fluorescence peak wavelengths of the two pigments are 3.8% and 0.78%, respectively, according to the frontier molecular orbital energy and fluorescence emission spectra. In addition, the quantum calculation of industrial pigment Sudan red Ig III, which is often illegally added to food, is carried out using a similar method. The calculated results are in good agreement with the experimental results. The fluorescence polarization spectra of 11 kinds of synthetic food pigment solutions allowed by our country were measured experimentally. The dipole moment variation of the new red and red molecules during the excited lifetime is analyzed. The average angular shifts of the corresponding emission dipole moments are 3.91 擄and 9.25 擄, respectively, and the spatial structure of the new red and red molecules is inferred. Therefore, a method based on fluorescence polarization characteristics to analyze the molecular spatial structure of food pigment was established. The three dimensional conventional and three dimensional synchronous fluorescence spectra of 11 kinds of synthetic food pigments were determined, and the fluorescence characteristic parameters were extracted. Based on this, the detection method of pigment was studied. Three-dimensional spectral data of seductive red and sunset yellow and bright blue mixed solution were calculated and analyzed by the second-order correction algorithm. The average relative error was less than 3.0%. The average relative error of pigment concentration in amaranth and bright blue mixed solution was 11%. Furthermore, the calculation and analysis of the same algorithm based on the synchronous spectral data show that the average relative error of the concentration of amaranth red pigment is 4.0, which shows that the synchronous spectrum can effectively solve the problem of spectral overlap and has more advantages in detection. Therefore, a new method of pigment detection based on fluorescence spectrum and second-order correction algorithm was established, and the qualitative and quantitative determination of each component in the mixed pigment solution was realized. Based on synchronous fluorescence spectrum and parallel factor algorithm, the concentration of amaranth in commercial cocktails was determined with an average relative error of 4.0. Based on derivative fluorescence spectrum and principal component analysis, apple juice was classified and identified. The quality of Liuwei Dihuang pills was identified and significant results were obtained. It is shown that the fluorescence spectrum technique combined with multivariate statistical analysis algorithm can effectively detect liquid mixtures. The results of this paper provide technical support for the application of fluorescence spectroscopy in the detection of liquid mixtures, and can also provide a reference for the study of detection methods of complex liquid mixtures.
【學(xué)位授予單位】：江南大學(xué)
【學(xué)位級別】：博士
【學(xué)位授予年份】：2017
【分類號】：O657.3;TS264.4
本文編號：2124072
[Abstract]:In this paper, the theory and application basis of liquid mixture detection method and system are studied. The fluorescence spectrum mechanism of synthetic food pigment and the fluorescence polarization characteristics of synthetic food pigment solution were studied by combining the experimental measurement with quantum calculation, and the fluorescence spectrum technique was combined with the multivariate statistical analysis algorithm. The determination method of each component in synthetic food pigment mixed solution and the determination method of commercial beverage were studied. The main research work is: 1. Using GUASSIAN software and density functional theory, the molecular spatial structure models of synthetic food pigment carmine and new red were optimized by using quantum chemical calculation method, and their vibration was calculated. The relative errors between the calculated and experimental values of fluorescence peak wavelengths of the two pigments are 3.8% and 0.78%, respectively, according to the frontier molecular orbital energy and fluorescence emission spectra. In addition, the quantum calculation of industrial pigment Sudan red Ig III, which is often illegally added to food, is carried out using a similar method. The calculated results are in good agreement with the experimental results. The fluorescence polarization spectra of 11 kinds of synthetic food pigment solutions allowed by our country were measured experimentally. The dipole moment variation of the new red and red molecules during the excited lifetime is analyzed. The average angular shifts of the corresponding emission dipole moments are 3.91 擄and 9.25 擄, respectively, and the spatial structure of the new red and red molecules is inferred. Therefore, a method based on fluorescence polarization characteristics to analyze the molecular spatial structure of food pigment was established. The three dimensional conventional and three dimensional synchronous fluorescence spectra of 11 kinds of synthetic food pigments were determined, and the fluorescence characteristic parameters were extracted. Based on this, the detection method of pigment was studied. Three-dimensional spectral data of seductive red and sunset yellow and bright blue mixed solution were calculated and analyzed by the second-order correction algorithm. The average relative error was less than 3.0%. The average relative error of pigment concentration in amaranth and bright blue mixed solution was 11%. Furthermore, the calculation and analysis of the same algorithm based on the synchronous spectral data show that the average relative error of the concentration of amaranth red pigment is 4.0, which shows that the synchronous spectrum can effectively solve the problem of spectral overlap and has more advantages in detection. Therefore, a new method of pigment detection based on fluorescence spectrum and second-order correction algorithm was established, and the qualitative and quantitative determination of each component in the mixed pigment solution was realized. Based on synchronous fluorescence spectrum and parallel factor algorithm, the concentration of amaranth in commercial cocktails was determined with an average relative error of 4.0. Based on derivative fluorescence spectrum and principal component analysis, apple juice was classified and identified. The quality of Liuwei Dihuang pills was identified and significant results were obtained. It is shown that the fluorescence spectrum technique combined with multivariate statistical analysis algorithm can effectively detect liquid mixtures. The results of this paper provide technical support for the application of fluorescence spectroscopy in the detection of liquid mixtures, and can also provide a reference for the study of detection methods of complex liquid mixtures.
【學(xué)位授予單位】：江南大學(xué)
【學(xué)位級別】：博士
【學(xué)位授予年份】：2017
【分類號】：O657.3;TS264.4
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