Intelligent information extraction from reflectance spectra Absorption band positions

A multiple high-order derivative analysis algorithm has been developed which can automatically extract absorption band positions from low-quality reflectance spectra with little degredation of accuracy. Overlapping bands with comparable widths and intensities can be resolved whose centers are as close as 0.3-0.5 W, with safer resolution limits of 0.6-1.0 W band center separations suggested for overlapping bands that are dissimilar. The segment length for smoothing is continually adjusted to about 0.5 W to minimize signal distortion, and a spectral pattern recognition algorithm predicts the signal spectrum and calculates approximate W across the spectrum using its second derivative. A single-pass cubic spline is applied to the smoothed data, and a sliding segment sixth-order polynomial is fit to the spectrum, with the length of the segment being continuously locally adjusted to 1.0 W across the spectrum. Good reliability and consistency of the algorithm is demonstrated with application to laboratory and earth-based telescope spectra.