Mass spectrometry is an analytical technique commonly used for determining elemental composition in a substance sample. For this purpose, the sample is placed into some liquid solution called liquid matrix. Unfortunately, the spectrum of the sample is not observable separate from that of the solution. Thus, it is desired to distinguish the sample spectrum. The analysis is usually based on the comparison of the mixed spectrum with the one of the sole solution. Introducing the missing information about the origin of observed spectrum peaks, the author obtains a classic set up for the Expectation-Maximization (EM) algorithm. The author proposed a mixture modeling the spectrum of the liquid solution as well as that of the sample. A bell-shaped probability mass function obtained by discretization of the univariate Gaussian probability density function was proposed or serving as a mixture component. The E- and M- steps were derived under the proposed model. The corresponding R program is written and tested on a small but challenging simulation example. Varying the number of mixture components for the liquid matrix and sample, the author found the correct model according to Bayesian Information Criterion. The initialization of the EM algorithm is a difficult standalone problem that was successfully resolved for this case. The author presents the findings and provides results from the simulation example as well as corresponding illustrations supporting the conclusions.
| Identifer | oai:union.ndltd.org:ndsu.edu/oai:library.ndsu.edu:10365/28881 |
| Date | January 2011 |
| Creators | Wang, Yunli |
| Publisher | North Dakota State University |
| Source Sets | North Dakota State University |
| Detected Language | English |
| Type | text/thesis |
| Format | application/pdf |
| Rights | NDSU Policy 190.6.2, https://www.ndsu.edu/fileadmin/policy/190.pdf |
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