Substance identification based on transmission THz spectra using library search

Abstract

Over recent years terahertz spectroscopy has become a new tool for the characterization of solid materials, in particular for investigating polymorphism and crystallinity in pharmaceutics. Search strategies have been tested for THz spectra of various organic compounds with their spectra taken from the Riken database (http://www.riken.jp), using the GRAMS spectroscopy software. A subset of the entire database was used, which had been processed by removal of atmospheric water vapour lines and smoothing applied based on Savitzky-Golay convolution or time domain filtering. The spectral range available for all library substances was restricted to an interval from 0.9 to 4.5 THz (30–150cm−1). The number of vibrational bands within this spectral range is much reduced compared with mid-infrared or Raman spectra. The appropriateness of spectral pre-treatment is demonstrated with regard to reliability and robustness of the search methods. In particular, time-domain filters for smoothing and pre-treatment by the removal of water lines and etalon effects have been successfully tested in combination with least squares and correlation methods. With these insights, applications for substance identification, especially for the pharmaceutical industry, may be enlarged.