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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...

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Published in: Applied Spectroscopy
ISSN: 00037028 00037028
Published: 2013
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URI: https://cronfa.swan.ac.uk/Record/cronfa14495
first_indexed 2013-07-23T12:12:20Z
last_indexed 2018-02-09T04:45:55Z
id cronfa14495
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spelling 2016-11-16T11:08:33.6576867 v2 14495 2013-03-27 Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting 8a92e003a0ce92f67bba506d7f03344f Timothy James Timothy James true false 7f645d598f0afb573309bc5f86ea46fa Helmut Telle Helmut Telle true false 2013-03-27 BGPS 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. Journal Article Applied Spectroscopy 67 8 949 959 00037028 00037028 31 12 2013 2013-12-31 10.1366/12-06766 COLLEGE NANME Biosciences Geography and Physics School COLLEGE CODE BGPS Swansea University 2016-11-16T11:08:33.6576867 2013-03-27T12:43:46.6932746 Faculty of Science and Engineering School of Biosciences, Geography and Physics - Physics Timothy James 1 Magnus Schlösser 2 Richard J. Lewis 3 Sebastian Fischer 4 Beate Bornschein 5 Helmut Telle 6
title Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
spellingShingle Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
Timothy James
Helmut Telle
title_short Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
title_full Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
title_fullStr Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
title_full_unstemmed Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
title_sort Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
author_id_str_mv 8a92e003a0ce92f67bba506d7f03344f
7f645d598f0afb573309bc5f86ea46fa
author_id_fullname_str_mv 8a92e003a0ce92f67bba506d7f03344f_***_Timothy James
7f645d598f0afb573309bc5f86ea46fa_***_Helmut Telle
author Timothy James
Helmut Telle
author2 Timothy James
Magnus Schlösser
Richard J. Lewis
Sebastian Fischer
Beate Bornschein
Helmut Telle
format Journal article
container_title Applied Spectroscopy
container_volume 67
container_issue 8
container_start_page 949
publishDate 2013
institution Swansea University
issn 00037028
00037028
doi_str_mv 10.1366/12-06766
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Biosciences, Geography and Physics - Physics{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Biosciences, Geography and Physics - Physics
document_store_str 0
active_str 0
description 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.
published_date 2013-12-31T06:27:01Z
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score 11.048149

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