15
Chapter 2
Integrating Optical Spectroscopy
and Chemometric Methods
Karolina Jagiełło, Anita Sosnowska, Jan Mazerski
and Tomasz Puzyn
t. Puzyn () · K. Jagiełło · A. Sosnowska
Laboratory of Environmental Chemometrics, Faculty of Chemistry, university of gdansk,
gdansk, Poland
e-mail: puzi@qsar.eu.org
J. mazerski
department of Pharmaceuticals technology and Biochemistry, Chemical Faculty, gdansk
university of technology, gdansk, Poland
Abstract In this Chapter, we describe the usage of several chemometric and
numerical techniques to analyse of uv-vis sets of spectra. the fundamentals
of each technique are briefly presented with examples of its applications. this
approach allows obtaining deeper insight in studied system. these methods can be
used not only to analyze aggregation process, as it was presented in the Chapter,
but also to study the interaction between small ligands and macromolecules, such
as dNA. determination of the number of formed complexes and the binding constant of interaction ligand/macromolecules can be received with this methodology.
Keywords Chememetrics • UV-Vis spectra • Aggregation • Imidazoacridines
2.1 Introduction
In chemistry, we have been often dealing with a set of measured data, which are
in fact a mixture of the information and the noise. In many cases, the magnitude
of the noise is as much great as the information that significantly hinders the
ability to find the interesting results in multidimensional data sets [1]. the solutions of such problems are proposed by chemometrics. By means of chemometric
techniques we are able to: (i) delete as much noise as possible from the data sets;
and, (ii) extract as much information as possible from the multidimensional data
[1].
however, to obtain reliable results of chemometrics analysis some special rules
should be applied.
the chemical/analytical problem that one would like to solve, has to be
defined precisely before starting the experiment. Problems solved by means
of chemometric methods can be grouped into four main families: making the
m. Baranska (ed.), Optical Spectroscopy and Computational Methods in Biology and
Medicine, Challenges and Advances in Computational Chemistry and Physics 14,
doI 10.1007/978-94-007-7832-0_2, © Springer Science+Business media dordrecht 2014
Chapter 2
Integrating Optical Spectroscopy
and Chemometric Methods
Karolina Jagiełło, Anita Sosnowska, Jan Mazerski
and Tomasz Puzyn
t. Puzyn () · K. Jagiełło · A. Sosnowska
Laboratory of Environmental Chemometrics, Faculty of Chemistry, university of gdansk,
gdansk, Poland
e-mail: puzi@qsar.eu.org
J. mazerski
department of Pharmaceuticals technology and Biochemistry, Chemical Faculty, gdansk
university of technology, gdansk, Poland
Abstract In this Chapter, we describe the usage of several chemometric and
numerical techniques to analyse of uv-vis sets of spectra. the fundamentals
of each technique are briefly presented with examples of its applications. this
approach allows obtaining deeper insight in studied system. these methods can be
used not only to analyze aggregation process, as it was presented in the Chapter,
but also to study the interaction between small ligands and macromolecules, such
as dNA. determination of the number of formed complexes and the binding constant of interaction ligand/macromolecules can be received with this methodology.
Keywords Chememetrics • UV-Vis spectra • Aggregation • Imidazoacridines
2.1 Introduction
In chemistry, we have been often dealing with a set of measured data, which are
in fact a mixture of the information and the noise. In many cases, the magnitude
of the noise is as much great as the information that significantly hinders the
ability to find the interesting results in multidimensional data sets [1]. the solutions of such problems are proposed by chemometrics. By means of chemometric
techniques we are able to: (i) delete as much noise as possible from the data sets;
and, (ii) extract as much information as possible from the multidimensional data
[1].
however, to obtain reliable results of chemometrics analysis some special rules
should be applied.
the chemical/analytical problem that one would like to solve, has to be
defined precisely before starting the experiment. Problems solved by means
of chemometric methods can be grouped into four main families: making the
m. Baranska (ed.), Optical Spectroscopy and Computational Methods in Biology and
Medicine, Challenges and Advances in Computational Chemistry and Physics 14,
doI 10.1007/978-94-007-7832-0_2, © Springer Science+Business media dordrecht 2014