Automated quantitative spectroscopic analysis combining background subtraction, cosmic ray removal, and peak fitting

Area of Science:

• Spectroscopy
• Data Analysis
• Scientific Software

Background:

• Accurate spectral quantification is crucial for scientific analysis.
• Existing methods often require significant user intervention and struggle with complex spectral features.
• Limitations in background subtraction and peak fitting can lead to inaccurate quantitative results.

Purpose of the Study:

• To develop an integrated spectrum analysis suite for both in-line and off-line applications.
• To preserve absolute spectral quantification with minimal user intervention.
• To improve the accuracy of background subtraction and peak analysis, particularly for spectra with non-analytical line profiles.

Main Methods:

• Developed a sequence of tasks including cosmic ray removal, background subtraction, and peak analysis/fitting.
• Implemented a novel background treatment coupling the rolling-circle filter (RCF) with Savitzky-Golay filtering.
• Utilized a two-parameter fitting algorithm based on numerical line shape profiles for peak analysis.
• Programmed the analysis chain in National Instrument's LabVIEW for instrument integration.

Main Results:

• The integrated suite successfully preserves absolute spectral quantification.
• The novel background subtraction method overcomes RCF's baseline overestimation for broad peaks.
• The peak analysis routine provides accurate fitting using numerical profiles.
• Demonstrated improved quantitative results for a range of Raman spectra, including those with non-analytical profiles.

Conclusions:

• The developed spectrum analysis suite provides accurate and efficient spectral quantification.
• The integrated approach enhances data analysis for complex spectra, revealing hidden details.
• The software is versatile, adaptable to various instruments, and available for download.