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Title: | Chemical equilibria studies using multivariate analysis methods |
Authors: | Jaumot, Joaquim ![]() ![]() |
Keywords: | Multivariate data analysis Chemical equilibria Hard-modeling Soft-modeling Hybrid-modeling K-ras |
Issue Date: | Feb-2011 |
Publisher: | Springer |
Citation: | Analytical and Bioanalytical Chemistry 399(6): 1983-1997 (2011) |
Abstract: | Chemical multiequilibria systems can be monitored
efficiently with the aid of spectroscopic techniques.
Both hard- and soft-modeling are effective and powerful
tools to extract chemical information from spectroscopic
data. Recently, hybrid approaches that combine the flexibility
of soft-modeling with the precise solutions provided
by hard-modeling have been proposed. Here, we tested the
performance of these three chemometric approaches for the
analysis of several simulated data sets. In addition,
experimental data recorded during the study of the acid–
base equilibria of two DNA structures (G-quadruplex and imotif)
corresponding to two short sequences of the k-ras
oncogene were studied. Finally, we also analyzed the
interaction of the two DNA sequences with the model
ligand TMPyP4. The results obtained from the analysis of
these data sets may be useful to determine the most
appropriate use of each approach. Whenever the presence of optically active interferences or unknown drifts can be neglected and a chemical model can easily be proposed and fitted, the hard-modeling method shows the best performance. If any of these conditions is not fulfilled, a hybridmodeling approach may be a better option because all the contributions (chemical and unknown) can be modeled and the ambiguities inherent to soft-modeling methods show minor effects. |
Publisher version (URL): | http://dx.doi.org/10.1007/s00216-010-4310-7 |
URI: | http://hdl.handle.net/10261/46624 |
DOI: | 10.1007/s00216-010-4310-7 |
ISSN: | 1618-2642 |
E-ISSN: | 1618-2650 |
Appears in Collections: | (IQAC) Artículos |
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chemical_equilibria_studies_Jaumot.pdf | 3,22 MB | Adobe PDF | ![]() View/Open |
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