The increasing development of the techniques of chemical instrumental analysis and their linkage with computers has enabled the processing of a high amount of samples in a short time and as a result the access to a great deal of data otherwise impossible to analyze and interpret in a manual way. Chemometrics as a new speciality in Chemistry emerges at the worldwide scene for the solution of these problems, combining in a systemic form the use of chemical, mathematical and computational techniques that allows us to obtain and analyze the information hidden behind the immense numerical matrices generated in the research processes. The main objective of this work is to show through practical examples, results in chemical investigations obtained with the use of these valuables multivariate analysis techniques, specially the potentialities and usefulness offered by the “Quimiometrix” software developed for these purpose by researchers of the Advanced Technology Application Center, currently at the service of the scientific national community. The case studies that are presented as examples are representative of different working lines in Chemometrics applications like: The data processing in chemical images for the automatic extraction of DNA profiles on polyacrialmide gels for identification purpose; the multivariate calibration of spectral data for the quantitative determination of petroleum hydrocarbons in water by FT-MIR spectroscopy, and finally, a case of pattern recognition in substance with the problem of classification of fuels.
Experiencias en el uso del software Quimiometrix para el procesamiento multivariado de datos químicos y bioquímicos
Porro Munoz, Diana;
2011-01-01
Abstract
The increasing development of the techniques of chemical instrumental analysis and their linkage with computers has enabled the processing of a high amount of samples in a short time and as a result the access to a great deal of data otherwise impossible to analyze and interpret in a manual way. Chemometrics as a new speciality in Chemistry emerges at the worldwide scene for the solution of these problems, combining in a systemic form the use of chemical, mathematical and computational techniques that allows us to obtain and analyze the information hidden behind the immense numerical matrices generated in the research processes. The main objective of this work is to show through practical examples, results in chemical investigations obtained with the use of these valuables multivariate analysis techniques, specially the potentialities and usefulness offered by the “Quimiometrix” software developed for these purpose by researchers of the Advanced Technology Application Center, currently at the service of the scientific national community. The case studies that are presented as examples are representative of different working lines in Chemometrics applications like: The data processing in chemical images for the automatic extraction of DNA profiles on polyacrialmide gels for identification purpose; the multivariate calibration of spectral data for the quantitative determination of petroleum hydrocarbons in water by FT-MIR spectroscopy, and finally, a case of pattern recognition in substance with the problem of classification of fuels.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
