本文關(guān)鍵詞： 復(fù)雜溶液 近紅外吸收光譜 檢測(cè)精度 光譜重疊系數(shù) 等效信噪比 光譜平方項(xiàng) 多光程光譜　出處：《天津大學(xué)》2014年博士論文　論文類型：學(xué)位論文

【摘要】：為了對(duì)復(fù)雜溶液中被測(cè)組分的近紅外吸收光譜法定量分析精度進(jìn)行預(yù)估和提高，本研究系統(tǒng)地分析了近紅外光譜法對(duì)復(fù)雜溶液組分進(jìn)行檢測(cè)的數(shù)學(xué)模型，分析了誤差的來(lái)源，研究了復(fù)雜溶液樣品本身特性和測(cè)量分析過(guò)程引入的各種因素對(duì)近紅外吸收光譜法組分濃度定量分析精度的影響，提出多種提高近紅外光譜定量分析精度的方法，并通過(guò)血清中總蛋白含量檢測(cè)驗(yàn)證了優(yōu)化方法的適用范圍和有效性。 主要研究工作如下： 1、從待測(cè)樣品各組分的含量和光學(xué)特性的角度出發(fā)，對(duì)待測(cè)樣品各組分濃度、消光系數(shù)曲線的形狀和重疊程度，以及吸收系數(shù)和散射系數(shù)的大小對(duì)近紅外光譜定量分析精度的影響進(jìn)行分析。提出了一種與濃度分析精度有確定關(guān)系的重疊系數(shù)，對(duì)消光系數(shù)曲線的重疊程度進(jìn)行度量。通過(guò)對(duì)乙醇水溶液濃度的光譜定量分析，驗(yàn)證了重疊系數(shù)與濃度分析精度的定量關(guān)系。 2、從光譜分析中測(cè)量條件的角度出發(fā)，研究光譜建模分析中光譜儀器噪聲和參與建模的波長(zhǎng)數(shù)兩個(gè)因素與定量分析精度之間的關(guān)系，提出等效信噪比的概念。討論了相同等效信噪比波段和不同信噪比波段中多波長(zhǎng)參與建模對(duì)分析精度的影響。 3、研究了測(cè)量中被測(cè)組分和背景組分的濃度分布對(duì)被測(cè)組分光譜定量分析建模和預(yù)測(cè)精度的影響。分別分析了純吸收被測(cè)組分、純吸收背景組分、含散射被測(cè)組分和含散射背景組分在建模集和預(yù)測(cè)集中的不同濃度分布對(duì)光譜定量分析精度的影響。論文還討論了參與建模的樣品數(shù)量、樣品池厚度等光譜分析測(cè)量條件對(duì)樣品中被測(cè)組分濃度的定量分析精度的影響。 4、從獲取溶液的散射信息并充分利用組分的散射特性的角度，提出使用利用平方項(xiàng)及高次項(xiàng)光譜、多光程光譜和多點(diǎn)分布式光譜提高光譜定量分析精度的檢測(cè)方法。分析不同吸收和散射條件下各方法對(duì)被測(cè)組分濃度定量分析精度的影響。通過(guò)對(duì)血清中總蛋白濃度的定量分析，驗(yàn)證了建模中引入光譜平分項(xiàng)和高次項(xiàng)以及使用多光程光譜同時(shí)參與建模均可提高溶液組分定量分析精度。
[Abstract]:In order to estimate and improve the quantitative analysis accuracy of the components in complex solution by near - infrared absorption spectroscopy , this paper systematically analyzes the mathematical model for the detection of complex solution components by near - infrared spectroscopy , analyzes the source of error , studies the influence of various factors introduced by the characteristic of complex solution sample and the analysis process of measurement and analysis , and puts forward a variety of methods to improve the accuracy of quantitative analysis of near - infrared spectrum . The main research work is as follows : 1 . Based on the content and the optical characteristics of each component of the sample to be measured , the influence of the concentration of each component of the sample to be measured , the shape and the degree of overlap , and the absorption coefficient and the scattering coefficient on the accuracy of the quantitative analysis of the near infrared spectrum are analyzed . A quantitative relationship between the overlap coefficient and the concentration analysis accuracy is verified by the quantitative analysis of the concentration of the ethanol aqueous solution . 2 . Based on the measurement conditions in the spectral analysis , the relationship between the spectral instrument noise and the wavelength numbers involved in the modeling analysis and the quantitative analysis accuracy are studied . The concept of equivalent signal - to - noise ratio is proposed . The influence of the multi - wavelength participation modeling on the analytical precision in the same equivalent signal - to - noise ratio band and different signal - to - noise ratio bands is discussed . 3 . The influence of the concentration distribution of the tested components and background components on the quantitative analysis model and prediction accuracy of the measured components was studied . The effects of different concentration distributions on the spectral analysis accuracy of the components , pure absorption background components , the scattering - tested components and the scattering background components in the modeling set and the prediction set were analyzed respectively . The influence of the sample quantity , the thickness of the sample cell and the like on the quantitative analysis accuracy of the measured component concentration in the sample was also discussed . 4 . By analyzing the scattering information of the solution and making full use of the scattering characteristics of the components , this paper presents a method for detecting the accuracy of the quantitative analysis of the concentration of the components under different absorption and scattering conditions . The quantitative analysis of the concentration of the total protein in the serum is analyzed . By the quantitative analysis of the total protein concentration in the serum , it is verified that the introduction of the spectral bisection item and the high order term in the modeling and the simultaneous participation in the modeling using the multi - optical path spectrum can improve the quantitative analysis accuracy of the solution component .

【學(xué)位授予單位】：天津大學(xué)
【學(xué)位級(jí)別】：博士
【學(xué)位授予年份】：2014
【分類號(hào)】：R917;O657.33

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