研究目的
Investigating the effects of temperature and concentration on the yield of a Suzuki cross-coupling reaction using Raman spectroscopy and multivariate analysis for on-line reaction monitoring.
研究成果
The PLS model from Raman spectra effectively predicts the yield of the Suzuki cross-coupling reaction within and outside the experimental limits, demonstrating the suitability of Raman spectroscopy combined with chemometric tools for on-line reaction monitoring in chemical and pharmaceutical industries.
研究不足
The study is limited to the specific conditions of the Suzuki cross-coupling reaction investigated. The model's predictive ability may vary for other reactions or under significantly different conditions.
1：Experimental Design and Method Selection:
A central composite design was used to investigate the effects of temperature and concentration on the reaction yield. Raman spectroscopy coupled with partial least squares (PLS) was employed for on-line monitoring.
2：Sample Selection and Data Sources:
Solutions with varying substrate concentrations and reaction temperatures were prepared. Raman spectra were recorded every 30 s.
3：List of Experimental Equipment and Materials:
RamanRxn1 analyzer, HP 5890 II gas chromatograph coupled with HP 5971 mass spectrometer, Bruker BioSpin DPX400 NMR spectrometer.
4：Experimental Procedures and Operational Workflow:
Reaction mixtures were heated at different temperatures under stirring. Raman spectra were recorded and samples were withdrawn at specific times for off-line GC-MS analysis.
5：Data Analysis Methods:
Multivariate data analysis was performed using Sirius 8.1. PLS regression was used to build a prediction model for reaction yield.
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