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Quality in the analytical research laboratory: Chemometric and qualimetric approach.

机译:分析研究实验室的质量:化学计量和定性方法。

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摘要

This work is written in the philosophy that a university research laboratory has to play an active role in the study, and implementation of quality control procedures.; The first chapter of this work consists of a short literature study about quality and the implementation of quality assurance in the analytical laboratory. At the end of the chapter, the role of chemometrics and the importance of it in a chemical analysis is explained.; In the second chapter, the importance of the use of standard operating procedures (SOP) is explained. The combination of SOPs and fault trees is made, for troubleshooting purposes. The use of fault trees is important for the development of the troubleshooting SOP. On the other hand, the fault tree gives a visual aid to understand and implement the SOP.; In the third chapter, principal component analysis is applied on two data sets. During calibration of the EDXRF instrument, it was noticed that sometimes an increase in the number of counts of the elements appeared. A short time stability study was performed. This results in the first data set which constitutes subsequent measurements of a standard (GaP). From the univariate approach, one concludes that an increase in the Ga intensity appeared. From the multivariate approach, (PCA), it was concluded that this effect was compensated by a decrease of the spectrum background in the channels located before the Ga peaks. A compensation effect was present. The second data set consists of EDXRF measurements of Chinese porcelains. This data set is also used in the fifth chapter on partial least squares. There we will explain the relation found between the age of an object and its elemental composition.; In chapter IV we describe a new technique, in order to use whole spectra, to control the sensitivity stability of spectroscopy equipment. This theory, named the theory of control boxes, has some advantages over the univariate approach. Besides sensitivity changes, one is also able to detect gain or zero channel changes. This is important if one wants to implement full spectrum calibration procedures.; When spectra are complex, spectrum evaluation using least squares fitting fails. Partial least squares (PLS) can then be used. It will be shown in this chapter, that a number of parameters that normally degrade the quality of the analytical results are automatically taken care of when using this multivariate calibration method. This opens interesting possibilities for integrating quality control procedures into the analysis process. The second data set consists of the Chinese porcelains studied in chapter III. A relation between period of fabrication and the elemental composition is found. The resulting calibration coefficients are on close approximation with the results found in the literature. The advantage of the multivariate approximation is the robustness of the system. (Abstract shortened by UMI.)
机译:这项工作是按照这样的理念编写的:大学研究实验室必须在研究和质量控制程序的实施中发挥积极作用。这项工作的第一章包括有关质量以及在分析实验室中实施质量保证的简短文献研究。在本章的最后,说明了化学计量学的作用及其在化学分析中的重要性。在第二章中,说明了使用标准操作程序(SOP)的重要性。将SOP和故障树结合在一起,以进行故障排除。故障树的使用对于故障排除SOP的开发很重要。另一方面,故障树为了解和实施SOP提供了视觉帮助。在第三章中,将主成分分析应用于两个数据集。在EDXRF仪器的校准过程中,注意到有时元素数量会增加。进行了短时稳定性研究。这导致第一数据集,该数据集构成了标准(GaP)的后续测量。从单变量方法得出的结论是,Ga强度出现了增加。从多元方法(PCA)得出的结论是,通过降低位于Ga峰之前的通道中的光谱背景,可以补偿这种影响。存在补偿作用。第二个数据集包括中国瓷器的EDXRF测量。在第五章中,关于偏最小二乘也使用了此数据集。在那里,我们将解释发现的物体的年龄与其元素组成之间的关系。在第四章中,我们描述了一种新技术,以便使用整个光谱来控制光谱仪设备的灵敏度稳定性。该理论称为控制箱理论,它比单变量方法具有一些优势。除了灵敏度变化外,还可以检测增益或零通道变化。如果要实施完整的频谱校准程序,则这一点很重要。当光谱复杂时,使用最小二乘拟合的光谱评估将失败。然后可以使用偏最小二乘(PLS)。在本章中将显示,使用这种多元校准方法时,通常会自动处理通常会降低分析结果质量的许多参数。这为将质量控制程序集成到分析过程中提供了有趣的可能性。第二组数据包括第三章研究的中国瓷器。发现制造周期与元素组成之间的关系。所得的校准系数与文献中的结果非常接近。多元近似的优点是系统的鲁棒性。 (摘要由UMI缩短。)

著录项

  • 作者

    Swerts, Jurgen.;

  • 作者单位

    Universitaire Instelling Antwerpen (Belgium).;

  • 授予单位 Universitaire Instelling Antwerpen (Belgium).;
  • 学科 Chemistry Radiation.; Statistics.
  • 学位 Ph.D.
  • 年度 1994
  • 页码 141 p.
  • 总页数 141
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;统计学;
  • 关键词

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