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標題: 反應曲面法與主成份分析應用在化學的優化與分類
Response surface methodology (RSM) and principal component analysis (PCA) for the application of optimization and classification in chemistry
作者: 林怡君
Yi-Jun Lin
關鍵字: 反應曲面法
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摘要: 近年來反應曲面法(RSM)和主成分分析(PCA)的方法已有廣泛應用在各領域的研究。本文的研究目標是將RSM用於系統優化,將PCA用於化學光譜中的分類和定量上。 論文的第一部分是用反應曲面法(RSM)優化層析系統的分析條件。其中會結合實驗設計方法,包括田口設計、中心複合設計和Doehlert的矩陣設計,利用實驗設計選擇重要因子並建構透明質酸(HA)在凝膠層析系統(GFC)的實驗條件。層析系統的條件會用不同的離子強度搭配各種酸鹼度的緩衝溶液去進行GFC的量測。再通過RSM和方差分析(ANOVA)對不同大小分子量的HA進行分析並獲得最佳的沖提條件,提供可靠相對分子量的測量方法。而在商業上HA標準品會經由多角度激光散射(MALLS)量測HA的絕對分子量。 之後,在該最佳實驗條件下用GFC量測商業上兩種HA的分子量。結果與多角度激光散射(MALLS)或小角度激光散射(SALLS)獲得的絕對分子量是一致的。最後,再經由GPC分析經由酸性的降解系統的商業高分子量HA的相對分子量。結果與基質輔助激光解吸電離-飛行時間質譜(MALDI-TOF MS)量測的絕對分子量是一致的。 論文的第二部分,主要研究方向是評估主成分分析(PCA)在物質上的分類與定量分析的可能性。其中會模擬出具有各種濃度和噪音水平的化合物光譜。再使用PCA方法來證明噪音水平和波峰強度對化合物的分類與定量分析的影響。實驗結果不僅表現出對各種化合物進行分類的特性,而且還展現出對單一物種進行定量分析的可能性。最後,實際將用表面增強拉曼光譜(SERS)量測水中細菌水的含量,並證明了PCA對光譜的定量分析是具有很大的潛力。
Response surface methodology (RSM) and principal components analysis (PCA) methods have been applied in research of different fields recently. The special aims of this thesis are the application of RSM for system optimization and PCA for material classification and quantification in chemical analysis. The first part of the thesis is the optimization of analysis conditions for chromatography via response surface methodology (RSM). Methods of Experimental design including Taguchi, Central composite and Doehlert matrix design are applied to select important factors and construct the various elution systems for gel filtration chromatography (GFC) analysis of hyaluronic acid (HA). The elution conditions for GFC measurements were performed with various ionic strength and buffer solution. The absolute molecular weights of commercial HA standards are obtained from Multi-Angle Laser Light Scattering (MALLS). Optimum elution condition was obtained by RSM with analysis of variance (ANOVA) to provide a reliable molecular-weight measurement for HA samples of different sizes. Subsequently, two commercial HA solutions were examined with GFC under this optimum condition. The results were in good agreement with the absolute molecular weights obtained from Multi Angle Laser Light Scattering (MALLS) or Small-Angle Laser Light Scattering (SALLS). In the final, the relative molecular weight of degraded hyaluronic acid (HA), prepared from the commercial high-molecular-weight HA via acidic digestion, was analyzed. The results were in good agreement with the absolute molecular weights obtained from Matrix Assisted Laser Desorption Ionization - Time of Flight Mass Spectrometry (MALDI-TOF MS).   In the second part of the thesis, the possibility of quantitative analysis of substances via principal components analysis (PCA) is evaluated. Spectra of target compounds are constructed with various concentrations and noise levels. PCA method is applied to demonstrate the effects of the noise levels and peak intensities for quantitative analysis. These results exhibited not only the possibility of classification for various compounds, but also the potential of quantitative analysis for one substance. Finally, surface-enhanced Raman spectroscopy (SERS) is applied for bacteriological water analysis and quantitative analysis of bacteria in water is demonstrated.
文章公開時間: 2021-08-31
Appears in Collections:化學系所



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