Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting

• DOI: 10.1366/12-06766
• Publication Date: 2013-07-21T04:35:40Z
• Authors: Timothy M. James; Magnus Schlösser; Richard J. Lewis; Sebastian Fischer; Beate Bornschein; Helmut H. Telle
• Keywords: Initialization; Subtraction; Binary Golay code

An integrated concept for post-acquisition spectrum analysis was developed in-line (real-time) and off-line applications that preserves absolute spectral quantification; after the initializing parameter setup, only minimal user intervention is required. This evaluation suite composed of a sequence tasks specifically addressing cosmic ray removal, background subtraction, peak fitting, together with treatment two-dimensional charge-coupled device array data. One may use any individual steps on their own, or exclude from chain if so desired. For treatment, canonical rolling-circle filter (RCF) algorithm adopted, but it coupled Savitzky–Golay filtering step locus-array generated single RCF pass. novel only-two-parameter procedure vastly improves RCF's deficiency to overestimate baseline level in spectra broad features. The routine here an (amplitude position) fitting relies numerical line shape profiles rather than analytical functions. overall programmed National Instrument's LabVIEW; this software allows easy incorporation into LabVIEW-managed instrument control, data-acquisition environment, both. strength program are demonstrated wide range (although not necessarily limited to) Raman varying complexity exhibiting nonanalytical profiles. In comparison other algorithms functions, our new approach analysis, returned improved quantitative results, even “hidden” details spectra, particular, All available download.