Identification and classification of organic and inorganic components of particulate matter via Raman spectroscopy and chemometric approaches
Article first published online: 15 JUN 2010
Copyright © 2010 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Volume 42, Issue 3, pages 383–392, March 2011
How to Cite
Schumacher, W., Kühnert, M., Rösch, P. and Popp, J. (2011), Identification and classification of organic and inorganic components of particulate matter via Raman spectroscopy and chemometric approaches. J. Raman Spectrosc., 42: 383–392. doi: 10.1002/jrs.2702
- Issue published online: 20 MAR 2011
- Article first published online: 15 JUN 2010
- Manuscript Accepted: 9 APR 2010
- Manuscript Received: 19 FEB 2010
- Federal Ministry of Education and Research, Germany
- Raman spectroscopy;
- particulate matter
In this paper, a novel method for developing a tree-like classifier which differentiates between organic and inorganic particulate matter by means of Raman spectroscopy is introduced. The algorithm is fully automatic and optimises itself without any human interaction. This method uses a tree-like structure to classify Raman spectra as a decision tree. On every knot of this tree, the optimal classifier is automatically obtained, tested and trained. The optimal classifier is an artificial neural network, linear discriminant analysis or a support vector machine, where different kernels are possible. The support vector machine is optimised by the simulated annealing method to achieve the best possible classifier. After the training, a hold-out experiment with two completely independent sets of Raman spectra was tried to show the abilities of this method for real-world application. Copyright © 2010 John Wiley & Sons, Ltd.