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Method Development and Chemometrics for Biological Samples

William E. Wallace      Research Opportunity Number 50.63.21.B7595

We develop techniques in mass spectrometry, original reference data, and new reference materials for complex mixtures of biological origin such as human blood plasma, essential plant oils, and protein digests. This requires the development of new measurement methods and data analysis techniques that enable the characterization of these materials at the molecular level. We employ a wide array of both gas chromatography- and liquid chromatography-mass spectrometry methods. To this we add extensive use of chemometric methods to deal with large, complex data sets. We are also interested in nonlinear optimization problems, which involve experimentally-intensive function evaluations, specifically, extensive mass spectral measurements in high-dimensional experimental parameter space.