[Computer-assisted acquisition and analysis of high-resolution spectrum]

Area of Science:

• Spectroscopy
• Computational Chemistry
• Quantum Chemistry

Context:

• High-resolution molecular spectroscopy presents challenges in analyzing complex spectra with overlapping lines.
• Accurate determination of spectral line positions and intensities is crucial for molecular identification and characterization.
• Existing methods often require significant manual intervention, limiting efficiency and reproducibility.

Purpose:

• To develop and present an automated computer approach and program for determining spectral line position and relative intensity.
• To validate the accuracy and efficiency of this automated method using experimental data.
• To demonstrate the program's capability in analyzing complex, partially overlapped spectral features.

Summary:

• An automated computer program leverages spectral line center characteristics and noise thresholds for spectral analysis.
• The program was used to pre-analyze 16 partially overlapped TuFIR (Tunable Far-Infrared) spectra of CHF3 (trifluoromethane).
• Results for line positions and intensities showed excellent agreement with traditional least-square fitting methods that involved extensive manual input.

Impact:

• The developed method and program offer a highly accurate and efficient solution for spectral analysis.
• This automation is expected to find wide application in the analysis of complex, high-resolution molecular spectra.
• Facilitates faster and more reliable data processing in molecular spectroscopy research.