研究目的
To develop a mathematical model for accurate quantification of calcium content in infant formula powder using LIBS, FT-IR and Raman spectroscopy combined with chemometric approaches including data fusion strategies to accomplish complementary spectral information for the quantification purpose.
研究成果
The study concluded that LIBS combined with chemometrics can be a rapid and low-cost method for calcium quantification in infant formula, demonstrating the best prediction performance. Raman spectroscopy was more effective than FT-IR spectroscopy for determining calcium-bounded functional groups. Data fusion of Raman and FT-IR spectral features improved prediction accuracy, suggesting the potential of vibrational spectroscopy combined with multivariate analysis for calcium quantification in infant formula.
研究不足
The study demonstrated the potential of LIBS, FT-IR, and Raman spectroscopy for calcium quantification in infant formula but highlighted the need for further fundamental studies in this area. The models developed using FT-IR spectra were less robust than those using LIBS and Raman spectra, requiring more latent variables and yielding lower R2 values.
1：Experimental Design and Method Selection:
The study employed LIBS, FT-IR, and Raman spectroscopy combined with chemometrics to quantify calcium content in infant formula powder. AAS was used as the reference method for calcium content determination. PLSR models were developed based on spectral data from each technique.
2：Sample Selection and Data Sources:
INF samples (n=51) with calcium content levels (ca. 6.5-30 mg Ca/100kJ) were prepared in accordance with the guidelines of Commission Directive 2006/125/EC.
3：5-30 mg Ca/100kJ) were prepared in accordance with the guidelines of Commission Directive 2006/125/EC.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Equipment included a LIBSCAN-150 system, Nicolet? iS5 FT-IR spectrometer, DXR SmartRaman spectrometer, and Varian 55B AA for AAS analysis. Materials included commercial INF, lactose, and calcium carbonate.
4：Experimental Procedures and Operational Workflow:
Samples were prepared by blending INF with lactose or calcium carbonate, ground, mixed, and pelleted. Spectral data were collected for each sample using LIBS, FT-IR, and Raman spectroscopy. AAS was used for reference calcium content determination.
5：Data Analysis Methods:
PLSR models were developed using spectral data from each technique. Data fusion strategies were employed to combine Raman and FT-IR spectral features. Model performance was evaluated using R2CV, RMSECV, R2P, and RMSEP.
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