| Alternative title | Computer programs for infrared spectrophotometry: X-XV
Programmes d'ordinateurs pour la spectrophotométrie infrarouge. Volume II
Programmes d'ordinateurs pour la spectrophotométrie infrarouque: X-XV |
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| Download | - View final version: Computer programs for infrared spectrophotometry. Volume II (PDF, 17.6 MiB)
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| DOI | Resolve DOI: https://doi.org/10.4224/40004006 |
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| Author | Search for: Jones, R. N.1; Search for: Pitha, J.1 |
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| Affiliation | - National Research Council Canada. Division of Chemistry
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| Format | Text, Technical Report |
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| Edition | 2nd ed. |
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| Physical description | 154 p. |
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| Abstract | Three computer programs for fitting infrared band contours are described and listed. These programs utilize Cauchy (Lorentz), Gauss, Cauchy-Gauss product, and Cauchy-Gauss sum functions, and will optimize the parameters for fitting single bands or multiple overlapping band systems using a non-linear least squares algorithm.
Supplementary programs are included for the evaluation of the half-widths and shape characteristics of the synthesized component bands, also for the computation of the ordinates of the synthesized band envelope, and for an analysis of the misfit with the true spectrum. This latter program also serves as a general purpose program for subtracting spectral ordinates.
The programs are written in FORTRAN IV. They are designed for card input and output in a standardized format that facilitates their interfacing with other programs developed in our laboratory for the numerical analysis of infrared and ultraviolet spectrophotometric absorption curves.
The six programs in this volume were first published in 1968. Their republication here is part of our project to augment and update our total collection of computer programs for infrared spectrophotometry as described in the introduction to the Second Edition of Bulletin 11 which forms Volume I of this series of seven volumes issued as N.R.C.C. Bulletins 11-17.
These programs have been applied by a variety of users to the fitting of band envelopes basedon Cauchy and Gauss functions and their sumor product combinations. Though most of the applications have been in the spectroscopic field they have also found application in other areas of science. The versions presented here do not differ significantly from those published previously. |
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| Publication date | 1976-09 |
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| Publisher | National Research Council Canada |
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| Series | |
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| Language | English |
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| Peer reviewed | No |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | f005a53f-8c80-4de8-a517-0ab6a616dbb5 |
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| Record created | 2026-04-21 |
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| Record modified | 2026-04-21 |
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