Raman Spectral Analysis for Quality Determination of Grignard Reagent
Abstract
:1. Introduction
2. Materials and Methods
2.1. Sample Collection and Preparation
2.2. Raman Spectral Measurement
2.3. Data Preprocessing and Multivariate Analysis
2.4. Variable Selection
3. Results and Discussion
3.1. Spectral Interpretation
3.2. Principal Component Analysis (PCA) Model Data Visualization
3.3. PLSR Models to Predict Toluene-Adulterated Grignard Reagent
3.4. VIP-PLSR Analysis to Predict Toluene-Adulterated Grignard Reagent
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Toluene (%) | Toluene (mL) | Grignard Reagent (mL) |
---|---|---|
0 | 0.0 | 30.0 |
1 | 0.3 | 29.7 |
2 | 0.6 | 29.4 |
3 | 0.9 | 29.1 |
4 | 1.2 | 28.8 |
5 | 1.5 | 28.5 |
10 | 3.0 | 27.0 |
15 | 4.5 | 25.5 |
20 | 6.0 | 24.0 |
Total amount used = 18 mL | Total amount used = 252 mL |
Methods | SEC (%) | SECV (%) | SEP (%) | LVs | Bias (%) | RPD | |||
Whole spectra | 0.94 | 0.65 | 0.94 | 0.68 | 0.95 | 0.79 | 4 | −0.61 | 5.24 |
VIP-PLSR | 0.98 | 0.60 | 0.96 | 0.66 | 0.97 | 0.71 | 4 | −2.21 | 7.15 |
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Joshi, R.; Joshi, R.; Mo, C.; Faqeerzada, M.A.; Amanah, H.Z.; Masithoh, R.E.; Kim, M.S.; Cho, B.-K. Raman Spectral Analysis for Quality Determination of Grignard Reagent. Appl. Sci. 2020, 10, 3545. https://doi.org/10.3390/app10103545
Joshi R, Joshi R, Mo C, Faqeerzada MA, Amanah HZ, Masithoh RE, Kim MS, Cho B-K. Raman Spectral Analysis for Quality Determination of Grignard Reagent. Applied Sciences. 2020; 10(10):3545. https://doi.org/10.3390/app10103545
Chicago/Turabian StyleJoshi, Rahul, Ritu Joshi, Changyeun Mo, Mohammad Akbar Faqeerzada, Hanim Z. Amanah, Rudiati Evi Masithoh, Moon S. Kim, and Byoung-Kwan Cho. 2020. "Raman Spectral Analysis for Quality Determination of Grignard Reagent" Applied Sciences 10, no. 10: 3545. https://doi.org/10.3390/app10103545