Vibrational spectra techniques such as IR, Raman and SFG all carry molecular orientation
information. Extracting the orientation information from the vibrational spectra often
involves creating model spectra with known orientation details to match the experimental
spectra. The running time for the exhaustive approach is O(n!). With the help of linear
programming, the running time is pseudo O(n). The linear programming approach is
with out a doubt far more superior than exhaustive approach in terms of running time.
We verify the accuracy of the answer of the linear programming approach by creating
mock experimental data with known molecular orientation distribution information of
alanine, isoleucine, methionine, lysine, valine and threonine. Linear programming returns
the correct orientation distribution information when the mock experimental spectrum
consisted of different amino acids. As soon as the mock experimental spectrum consisted
of same amino acids, different conformer with different orientation distribution, linear
programming fails to give the correct answer albeit the species population is roughly
correct. / Graduate
| Identifer | oai:union.ndltd.org:uvic.ca/oai:dspace.library.uvic.ca:1828/6485 |
| Date | 21 August 2015 |
| Creators | Hung, Kuo Kai |
| Contributors | Hore, Dennis Kumar, Stege, Ulrike |
| Source Sets | University of Victoria |
| Language | English, English |
| Detected Language | English |
| Type | Thesis |
| Rights | Available to the World Wide Web |
Page generated in 0.006 seconds