Pre-processing of Fourier transform infrared spectra by means of multivariate analysis implemented in the R environment.
Pre-processing of Fourier transform infrared (FTIR) spectra is typically the first and crucial step in data analysis. Very often hyperspectral datasets include the regions characterized by the spectra of very low intensity, for example two-dimensional (2D) maps where the areas with only support materials (like mylar foil) are present. In that case segmentation of the complete dataset is required before subsequent evaluation. The method proposed in this contribution is based on a multivariate approach (hierarchical cluster analysis), and shows its superiority when compared to the standard method of cutting-off by using only the mean spectral intensity. Both techniques were implemented and their performance was tested in the R statistical environment - open-source platform - that is a favourable solution if the repeatability and transparency are the key aspects.
Singapore Synchrotron Light Source, 5 Research Link, Singapore 117603. slskb@nus.edu.sg.
Krzysztof
K
Banas
Agnieszka
A
Banas
Mariusz
M
Gajda
Bohdan
B
Pawlicki
Wojciech M
WM
Kwiatek
Mark B H
MB
Breese
D016000:Cluster Analysis; D015999:Multivariate Analysis; D017550:Spectroscopy, Fourier Transform Infrared; D013223:Statistics as Topic / Q000379:methods*