Classification and quantitation of 1H NMR spectra of alditols binary mixtures using artificial neural networks

Analytical Chemistry
S R AmendoliaG Lubinu

Abstract

A pattern recognition method based on artificial neural networks (ANNs) to analyze and quantify the components of six alditol binary mixtures is presented. This method is suitable to classify the spectra of the 15 mixtures obtained from the six alditols and to produce quantitative estimates of the component concentrations. The system is user-friendly and is helpful in solving the problem of greatly overlapping signals, often encountered in NMR spectroscopy of carbohydrates. A "classification" ANN uses 200 intensity values of the 1H NMR spectrum in the range 3.5-4 ppm. When the correct mixture is identified, the quantification is solved by assigning a specific ANN to each mixture. These ANNs use the same 200 values of the spectrum and output the values of the two concentrations. The error in the ANN responses is studied, and a method is developed to estimate the accuracy in determining the concentrations. The networks' abilities to recognize previously unseen mixtures are tested. When the classification ANN (trained on the 15 binary mixtures) is exposed to complex (i.e., more than binary) mixtures of the six known alditols, it successfully identifies the components if their minimum concentration is 10%. Given the precision of th...Continue Reading

References

Feb 1, 1995·Journal of Magnetic Resonance. Series B·Y HiltunenM Ala-Korpela

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Citations

May 30, 2001·Journal of Pharmaceutical and Biomedical Analysis·S Agatonovic-KustrinI G Tucker
Aug 2, 2012·Marine Drugs·Snezana Agatonovic-Kustrin, David W Morton
Sep 1, 1999·Magnetic Resonance in Medicine : Official Journal of the Society of Magnetic Resonance in Medicine·W A BubbP W Kuchel
Jan 4, 2007·Journal of Agricultural and Food Chemistry·Marit AursandDavid E Axelson
Feb 5, 2015·Analytical Chemistry·Mehdi Jalali-HeraviFrank A Gomez
Mar 26, 2002·Journal of Chemical Information and Computer Sciences·Jens MeilerMatthias Köck

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