Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula
This study investigated the use of Raman spectroscopy (RS) and chemometrics for the determination of eight mineral elements (i.e., Ca, Mg, K, Na, Cu, Mn, Fe, and Zn) in aqueous infant formula (INF). The samples were prepared using infant formula powder reconstituted to concentrations of 3%–13% <i...
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| Format: | Article |
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MDPI AG
2020-07-01
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| Series: | Foods |
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| Online Access: | https://www.mdpi.com/2304-8158/9/8/968 |
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| author | Ming Zhao Saif Shaikh Renxi Kang Maria Markiewicz-Keszycka |
| author_facet | Ming Zhao Saif Shaikh Renxi Kang Maria Markiewicz-Keszycka |
| author_sort | Ming Zhao |
| collection | DOAJ |
| description | This study investigated the use of Raman spectroscopy (RS) and chemometrics for the determination of eight mineral elements (i.e., Ca, Mg, K, Na, Cu, Mn, Fe, and Zn) in aqueous infant formula (INF). The samples were prepared using infant formula powder reconstituted to concentrations of 3%–13% <i>w/w</i> (powder: water) (<i>n</i> = 83). Raman spectral data acquisition was carried out using a non-contact fiber optic probe on the surface of aqueous samples in 50–3398 cm<sup>−1</sup>. ICP-AES was used as a reference method for the determination of the mineral contents in aqueous INF samples. Results showed that the best performing partial least squares regression (PLSR) models developed for the prediction of minerals using all samples for calibration achieved R<sup>2</sup>CV values of 0.51–0.95 with RMSECVs of 0.13–2.96 ppm. The PLSR models developed and validated using separate calibration (<i>n</i> = 42) and validation (<i>n</i> = 41) samples achieved R<sup>2</sup>CVs of 0.93, 0.94, 0.91, 0.90, 0.97, and 0.94, R<sup>2</sup>Ps of 0.75, 0.77, 0.31, 0.60, 0.84, and 0.80 with RMSEPs of 3.17, 0.29, 3.45, 1.51, 0.30, and 0.25 ppm for the prediction of Ca, Mg, K, Na, Fe, and Zn respectively. This study demonstrated that RS equipped with a non-contact fiber optic probe and combined with chemometrics has the potential for timely quantification of the mineral content of aqueous INF during manufacturing. |
| first_indexed | 2024-03-10T18:17:55Z |
| format | Article |
| id | doaj.art-72686a4ba2174f98984f884f7fdd3d2d |
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| issn | 2304-8158 |
| language | English |
| last_indexed | 2024-03-10T18:17:55Z |
| publishDate | 2020-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Foods |
| spelling | doaj.art-72686a4ba2174f98984f884f7fdd3d2d2023-11-20T07:32:13ZengMDPI AGFoods2304-81582020-07-019896810.3390/foods9080968Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant FormulaMing Zhao0Saif Shaikh1Renxi Kang2Maria Markiewicz-Keszycka3Department of Food Chemistry and Technology, Teagasc Food Research Centre, Ashtown, Dublin 15, IrelandSchool of Biosystems and Food Engineering, University College Dublin, Belfield, Dublin 4, IrelandSchool of Biosystems and Food Engineering, University College Dublin, Belfield, Dublin 4, IrelandSchool of Agriculture & Food Science, University College Dublin, Belfield, Dublin 4, IrelandThis study investigated the use of Raman spectroscopy (RS) and chemometrics for the determination of eight mineral elements (i.e., Ca, Mg, K, Na, Cu, Mn, Fe, and Zn) in aqueous infant formula (INF). The samples were prepared using infant formula powder reconstituted to concentrations of 3%–13% <i>w/w</i> (powder: water) (<i>n</i> = 83). Raman spectral data acquisition was carried out using a non-contact fiber optic probe on the surface of aqueous samples in 50–3398 cm<sup>−1</sup>. ICP-AES was used as a reference method for the determination of the mineral contents in aqueous INF samples. Results showed that the best performing partial least squares regression (PLSR) models developed for the prediction of minerals using all samples for calibration achieved R<sup>2</sup>CV values of 0.51–0.95 with RMSECVs of 0.13–2.96 ppm. The PLSR models developed and validated using separate calibration (<i>n</i> = 42) and validation (<i>n</i> = 41) samples achieved R<sup>2</sup>CVs of 0.93, 0.94, 0.91, 0.90, 0.97, and 0.94, R<sup>2</sup>Ps of 0.75, 0.77, 0.31, 0.60, 0.84, and 0.80 with RMSEPs of 3.17, 0.29, 3.45, 1.51, 0.30, and 0.25 ppm for the prediction of Ca, Mg, K, Na, Fe, and Zn respectively. This study demonstrated that RS equipped with a non-contact fiber optic probe and combined with chemometrics has the potential for timely quantification of the mineral content of aqueous INF during manufacturing.https://www.mdpi.com/2304-8158/9/8/968Raman spectroscopychemometricsinfant formulamineralsICP-AES analysis |
| spellingShingle | Ming Zhao Saif Shaikh Renxi Kang Maria Markiewicz-Keszycka Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula Foods Raman spectroscopy chemometrics infant formula minerals ICP-AES analysis |
| title | Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula |
| title_full | Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula |
| title_fullStr | Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula |
| title_full_unstemmed | Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula |
| title_short | Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula |
| title_sort | investigation of raman spectroscopy with fiber optic probe and chemometric data analysis for the determination of mineral content in aqueous infant formula |
| topic | Raman spectroscopy chemometrics infant formula minerals ICP-AES analysis |
| url | https://www.mdpi.com/2304-8158/9/8/968 |
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