We use several different multivariate analysis methods to discriminate between diseased and healthy patients using protein mass spectrometer data provided by Duke University.lwo problems were presented by the university; one in which the responses (diseased or healthy) of the patients were not known and second, when the responses were knowrl. In the latter case, the data can be used as a 'training' set. We attempted both problems. In particular, we use principle component analysis along with clustering methods to discriminate for the first problem set and partial least squares coupled with logistic and discriminant methods when the responses were known. In addition, we were able to detect regions of interest in the spectrum where there were differences in the protein patterns between healthy and diseased patients. There was considerable effort involved in the preprocessing of the data. We used a binning approach to reduce the number of variables rather than peak heights or peak areas. We performed a square root transformation on the data to help stabilize the variance; this in turn made a significant improvement in clustering results.

The polymer backbone, as well as the Si-H vibrational, modes of polysilanes (SiH)n and (SiH2)n have been identified through Raman scattering techniques. The intensities of these modes were then studied as a function of the oxidation of the sample. With time, one can see the growth of certain modes which can be identified as those arising from SiHO, SiH2O, and SiH202 groupings. The relationship between the stretching and bending modes of these clusters is discussed and compared to those existing in amorphous silicon hydrogen (a-SiH2). A further comparison is made with a study on the sample kept in an oxygen-free atmosphere.

Neutron diffraction studies of monolayer and submonolayer films of CD4 on graphite have been carried out at two coverges (o=1.09 and o=0.92) to investigate the behavior of the structure factor in the two-dimensional solid and across the solid-liquid transition. Detailed lineshape and analyses have been carried out. It is found that in the solid phase a characteristic low-K ''tail'' is seen in the diffraction peak which can be fitted quite well with a power law divergence as expected from scattering by acoustic phonons in a two-dimensional crystal. In the liquid phase, a Lorentzian structure factor accounts reasonably well for the observed lineshapes and yields a correlation lenght that increases rapidly as the solidification temperature is approached. The results are qualitatively in agreement with the predictions of the Kosterlitz-Thouless theory of melting.

Neutron-diffraction studies have been carried out of the various two-dimensional phases of CD4 physisorbed on graphite and a phase diagram has been constructed. Registered, expanded and compressed solid phases and a disordered fluidlike phase have been identified. The lattice constant, intensity, and cluster size have been measured as functions of temperature and cfoverage and the nature of the transitions between the phases has been investigated

We have studied the room temperature Raman spectra of several stages of ternary GICs prepared by sequential intercalation of potassium-binary GICs with either furan, THF or NH3. A Raman study, which detects the shift of the graphite intralayer vibrational frequency due to intercalation, provides a useful tool for the probe of charge transfer of these novel materials. For all three stage 1 compounds, we have observed an intralyer graphite vibrational frequency at ~1606 cm -1 (upshifted from the pure graphite peak at 1582 cm-1), which is Fano broadened and has a Raman profile similar to that exhibited by LiC6 and EuC6. These results are compared and contrasted with those for the alkali binary GICs.

We have made a detailed numerical analysis of neutron diffraction lineshapes across the constant -coverage melting transition of incommensurate monolayers of methane structure factor. We find that in the liquid phase the liquid lineshapes is well fitted with a lorentzian structure factor. While the exact nature of the transition very close to Tm cannot be commented upon, the 'freezing' of the liquid appears to be initially continuous, with an increase in correlation length to hundreds of Angstroms before the appearance of a solid phase.

The polymerization of ethylene on surfaces sequentially dosed with TiCl4 and trimethylaluminum was studied by Fourier transform infrared spectroscopy. The polymer film was observed in situ as a function of time and under the influence of 254-nm cw radiation. The rate of polyethylene are strongly dependent on the order of dosing and the partial pressure of the reactants that demonstrated to occur through two seperate photochemical channels; gas-phase photolysis of the reactants and solid-phase chemical transformation of a noncatalytic thin film.

The system of methane on grafoil has the unusual property that melting always takes place from an incomensurate phase- an expanded solid phase at coverage less than the full commensurate monolayer coverage, and the familiar compressed solid phase at highter coverages. Detailed line-shape analyses in the fluid and imcommensurate solid phase and across the melting transitions show that (a) Lorentzian stucture factors account well for the observed fluid lineshapes, with correlation lengths ~ 30A well within the fluid phase; (b) ''tails'' in the incommensurate solid lineshapes indicate the presence of substantial 'thermal diffuse scattering' and can be fitted with power-law structure factors; (c) The expanded solid has only been observed indistinguishable from continuous. However, outside the coexistence region, the approach to the transition region from either side is in all cases indicative of Kosterlitz-Thouless melting