研究目的
To analyze xylene isomers and their mixtures qualitatively and quantitatively using Raman spectroscopy and to test the efficacy of a handheld Raman spectrometer in this analysis.
研究成果
The handheld Raman spectrometer was effective in qualitatively and quantitatively analyzing xylene mixtures, with results comparable to those obtained from a confocal Raman spectrometer. DFT-based calculations aided in identifying unique and common vibrational modes for accurate analysis.
研究不足
The handheld Raman spectrometer has lower sensitivity compared to a full-sized confocal Raman spectrometer, which may affect the detection of some Raman bands. Background correction may be necessary for samples with fluorescent contaminants.
1：Experimental Design and Method Selection:
Utilized Raman spectroscopy for qualitative and quantitative analysis of xylene isomers. Theoretical calculations (DFT) were used to aid in peak assignments.
2：Sample Selection and Data Sources:
Prepared mixtures of xylene isomers (meta-xylene, ortho-xylene, para-xylene) and commercially available xylenes.
3：List of Experimental Equipment and Materials:
Handheld MiniRam Raman Spectrometer (Model BTR111-785) from B&W Tek, Inc., JASCO NRS-3100 confocal dispersive Raman spectrometer, Gaussian 09 software for DFT calculations.
4：Experimental Procedures and Operational Workflow:
Raman spectra of xylene isomers and their mixtures were measured. Theoretical Raman spectra were calculated for comparison and peak assignment.
5：Data Analysis Methods:
Qualitative analysis involved identifying unique peaks for each isomer. Quantitative analysis involved normalizing peak intensities of unique Raman bands relative to a common band.
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