Journal article 294 views
Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
Timothy James,
Magnus Schlösser,
Richard J. Lewis,
Sebastian Fischer,
Beate Bornschein,
Helmut Telle
Applied Spectroscopy, Volume: 67, Issue: 8, Pages: 949 - 959
Swansea University Authors: Timothy James, Helmut Telle
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DOI (Published version): 10.1366/12-06766
Abstract
An integrated concept for post-acquisition spectrum analysis was developed for in-line (real-time) and off-line applications, which preserves absolute spectral quantification; after the initializing parameter set-up only minimal user intervention is required. This spectral evaluation suite is compos...
| Published in: | Applied Spectroscopy |
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| ISSN: | 00037028 00037028 |
| Published: |
2013
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| Online Access: |
Check full text
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| URI: | https://cronfa.swan.ac.uk/Record/cronfa14495 |
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| Abstract: |
An integrated concept for post-acquisition spectrum analysis was developed for in-line (real-time) and off-line applications, which preserves absolute spectral quantification; after the initializing parameter set-up only minimal user intervention is required. This spectral evaluation suite is composed of a sequence of the tasks addressing specifically: cosmic-ray removal, background subtraction, and peak analysis and fitting, together with the treatment of two-dimensional CCD array data. One may use any of the individual steps on their own, or can exclude them from the chain if so desired. For the background treatment the canonical rolling-circle filter (RCF) algorithm was adopted, but it was coupled with a Savitzky-Golay filtering step on the locus-array generated from a single RCF pass. This novel only-two-parameter procedure vastly improves on the RCF’s deficiency to overestimate the baseline level in spectra with broad peak features. The peak analysis routine developed here is an only-two-parameter (amplitude and position) fitting algorithm, which relies on numerical line shape profiles rather than analytical functions. The overall analysis chain was programmed in National Instrument’s LabVIEW; this allows for easy incorporation of this spectrum analysis suite into any LabVIEW-managed instrument-control and/or data-acquisition environment. The strength of the individual tasks and the integrated program sequence is demonstrated for the analysis of a wide range of (although not necessarily limited to) Raman spectra of varying complexity and exhibiting non-analytical line profiles. In comparison to other analysis algorithms and functions our new approach for background subtraction, and peak analysis and fitting returned vastly improved quantitative results, even for “hidden” details in the spectra, in particular in the case of non-analytical line profiles. All software is available for download. |
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| College: |
Faculty of Science and Engineering |
| Issue: |
8 |
| Start Page: |
949 |
| End Page: |
959 |