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Manuscript Title: A general-purpose routine for the analysis of spectroscopic peak shapes.
Authors: E.D. von Meerwall
Program title: SPEC3
Catalogue identifier: ABMM_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 10(1975)145
Programming language: Fortran.
Computer: IBM 370/158.
Operating system: OS/MVT, OS/VS2.
RAM: 18K words
Word size: 32
Peripherals: graph plotter.
Keywords: Nuclear physics, Peak description, Simulation, X-ray, Magnetic resonance, Quadrupole, General purpose, Fit, General experiment.
Classification: 4.9, 17.4.

Nature of problem:
The program analyzes spectroscopic peak shapes parametrically (eleven parameters). A simulated spectrum may be juxtaposed, adjusted variously, and similarly analyzed. Plotting is provided.

Solution method:
The spectral parameters are calculated from their definitions, using interpolation when necessary. The synthesis may be composed of a background plus either lorentzians, gaussians, or user defined peak shapes.

Present dimensions provide a maximum of 200 data points and a synthesis composed of 200 points containing up to 16 components. These limits may be changed by redimensioning and making minor alterations.

Unusual features:
The program is intended to analyze spectroscopic peak regions, and to allow comparisons with proposed line shape models. To faciltate this, 1. the program reads spectral data (Xi,Yi), where Xi may be unequally spaced, and may be scaled and offset to correspond to actual spectral abscissa values, 2. the spectral preprocessor may be instructed to integrate the (derivative) spectrum (e.g., wide-line NMR) and adjust the background and its slope or curvature, and 3. the synthesis may be composed of lorentzian or gaussian components, or else of shapes defined by the user. It may be left fixed or else adjusted (height scaling, abscissa shift, abscissa scaling) to correspond more closely to the spectrum.

Running time:
On an IBM 370/158, compilation takes 13 s CPU s. Spectra containing from 40 to 100 points, generating syntheses and both line printer and Calcomp plots, are processed in less than 4 CPU s.