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Comparison and development of absorption peak determination algorithms for wavelength standards

Several peak determination algorithms are described and compared using the spectra of a NIST wavelenght/wavenumber standard reference material (SRM). These methods are the (1) centroid (or center of gravity) (with fraction value 0.5), (2) extrapolated centroid, (3) extrapolated bisecting, (4) polynomial curve fit, and (5) absolute maximum (minimum) methods. Comparisons are made of the peak wavelength value accuracy and reproducibility, versatility and other aspects of the peak determination methods. Optimization studies of the centroid, extrapolated centroid, and extrapolated bisecting peak determination methods, used for several NIST SRM's, have found that the peak value accuracy and precision can be improved by careful selection of peak fraction, spectral data density and polynomials fitting order (for extrapolated algorithms).