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Chapter 10
Chemometric Analysis of Raman and IR
Spectra of Natural Dyes
Anna Rygula and Paweł Miskowiec
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_10, © Springer Science+Business media dordrecht 2014
A. Rygula () · P. miskowiec
Faculty of Chemistry, Jagiellonian university, Ingardena 3,
30-060, Krakow, Poland
e-mail: barana@chemia.uj.edu.pl
Abstract the use of chemometric methods in the analysis of Raman and IR spectra
of dyes has opened new possibilities in the areas previously reserved only for chromatographic methods or conventional uv-vis studies. this chapter is focused on
the analysis of natural dyes, especially carotenoids, flavonoids, anthraquinones and
indigoids presented in biological samples e.g. plants or food. the discussed chemometric methods are implemented both in the qualitative and quantitative determination of colorants with the techniques of vibrational spectroscopy
Keywords Natural dyes • Antraquinones • Flavonoids • Indigoids • Carotenoids •
FTIR • NIR • Raman spectroscopy
10.1 Introduction
Chemical and physical analysis of dyes is an important aspect of the biological and
medical investigations. Firstly, it benefits with a fundamental knowledge about live
organisms and properties of natural chromophores. the next point is the usage of
natural dyes in food, energy and textile industry and the necessity of determination
them in many consumer products. the last but not least, is an application of dye
analysis in archaeology and conservation of art. It should be noted that this chapter
will be focused mainly on the dye analysis in natural samples e.g. plant or lichens
and their extracts.
generally speaking for the detection and qualitative/quantitative determination
of bioactive compounds, chromatographic methods have been routinely used [1].
despite of their popularity, the problem is connected with the pretreatment of the
sample prior to its analysis. these techniques require to extract the analyte from the
tissue matrix what can lead to loss the information about its interactions with matrix
and even to pigment degradation. In this context, the possibility of non-destructive
Chapter 10
Chemometric Analysis of Raman and IR
Spectra of Natural Dyes
Anna Rygula and Paweł Miskowiec
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_10, © Springer Science+Business media dordrecht 2014
A. Rygula () · P. miskowiec
Faculty of Chemistry, Jagiellonian university, Ingardena 3,
30-060, Krakow, Poland
e-mail: barana@chemia.uj.edu.pl
Abstract the use of chemometric methods in the analysis of Raman and IR spectra
of dyes has opened new possibilities in the areas previously reserved only for chromatographic methods or conventional uv-vis studies. this chapter is focused on
the analysis of natural dyes, especially carotenoids, flavonoids, anthraquinones and
indigoids presented in biological samples e.g. plants or food. the discussed chemometric methods are implemented both in the qualitative and quantitative determination of colorants with the techniques of vibrational spectroscopy
Keywords Natural dyes • Antraquinones • Flavonoids • Indigoids • Carotenoids •
FTIR • NIR • Raman spectroscopy
10.1 Introduction
Chemical and physical analysis of dyes is an important aspect of the biological and
medical investigations. Firstly, it benefits with a fundamental knowledge about live
organisms and properties of natural chromophores. the next point is the usage of
natural dyes in food, energy and textile industry and the necessity of determination
them in many consumer products. the last but not least, is an application of dye
analysis in archaeology and conservation of art. It should be noted that this chapter
will be focused mainly on the dye analysis in natural samples e.g. plant or lichens
and their extracts.
generally speaking for the detection and qualitative/quantitative determination
of bioactive compounds, chromatographic methods have been routinely used [1].
despite of their popularity, the problem is connected with the pretreatment of the
sample prior to its analysis. these techniques require to extract the analyte from the
tissue matrix what can lead to loss the information about its interactions with matrix
and even to pigment degradation. In this context, the possibility of non-destructive