A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic Probes
<b>Background/Objectives:</b> Two fibre optic probes were custom designed to perform Raman and near-infrared spectroscopic measurements. Our long-term objective is to develop a non-destructive tool able to collect data in hard-to-access locations for real-time analysis or diagnostic purp...
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MDPI AG
2024-12-01
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| Series: | Pharmaceuticals |
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| author | Peter J. G. Remoto Keith C. Gordon Sara J. Fraser-Miller |
| author_facet | Peter J. G. Remoto Keith C. Gordon Sara J. Fraser-Miller |
| author_sort | Peter J. G. Remoto |
| collection | DOAJ |
| description | <b>Background/Objectives:</b> Two fibre optic probes were custom designed to perform Raman and near-infrared spectroscopic measurements. Our long-term objective is to develop a non-destructive tool able to collect data in hard-to-access locations for real-time analysis or diagnostic purposes. This study evaluated the quantitative performances of Probe A and Probe B using model pharmaceutical tablets. <b>Methods:</b> Measurements were performed using pharmaceutical tablets containing hydroxyl propylcellulose, titanium dioxide (anatase), lactose monohydrate, and indomethacin (γ form). Material content and thickness of bilayer samples (samples consisting of a top layer and a bottom layer of differing materials) were also assessed using Probe A to evaluate its capabilities to collect sub-surface information. Principal component analysis and partial least squares regression models were using individual and fused data to evaluate the performances of the different probe configurations. <b>Results:</b> Hydroxymethyl cellulose (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.98</mn></mrow></semantics></math></inline-formula>, RMSEP = 2.27% <i>w</i>/<i>w</i>) and lactose monohydrate (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.97</mn></mrow></semantics></math></inline-formula>, RMSEP = 2.96% <i>w</i>/<i>w</i>) content were most effectively estimated by near-infrared spectroscopy data collected using Probe A. Titanium dioxide (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.99</mn></mrow></semantics></math></inline-formula>, RMSEP = 0.21% <i>w</i>/<i>w</i>) content was most effectively estimated using a combination of 785 nm Raman spectroscopy and near-infrared spectroscopy using Probe B. Indomethacin (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.97</mn></mrow></semantics></math></inline-formula>, RMSEP = 1.01% <i>w</i>/<i>w</i>) was best estimated using a low-level fused dataset collected using 0 mm, 2.5 mm, and 5.0 mm lateral offsets of 785 nm spatially offset Raman spectroscopy using Probe A. <b>Conclusions:</b> The different probe configurations were able to reliably collect data and demonstrated robust quantitative performances. These results highlight the advantage of using multiple techniques for analysing different structures. |
| format | Article |
| id | doaj-art-e5bbd1f4a18c4b3f9a49e72a07919c0f |
| institution | OA Journals |
| issn | 1424-8247 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Pharmaceuticals |
| spelling | doaj-art-e5bbd1f4a18c4b3f9a49e72a07919c0f2025-08-20T02:01:09ZengMDPI AGPharmaceuticals1424-82472024-12-011712165910.3390/ph17121659A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic ProbesPeter J. G. Remoto0Keith C. Gordon1Sara J. Fraser-Miller2The Dodd-Walls Centre for Photonic and Quantum Technologies, University of Otago, Dunedin 9016, New ZealandThe Dodd-Walls Centre for Photonic and Quantum Technologies, University of Otago, Dunedin 9016, New ZealandCollege of Science and Engineering, Flinders University, Bedford Park, South Australia 5042, Australia<b>Background/Objectives:</b> Two fibre optic probes were custom designed to perform Raman and near-infrared spectroscopic measurements. Our long-term objective is to develop a non-destructive tool able to collect data in hard-to-access locations for real-time analysis or diagnostic purposes. This study evaluated the quantitative performances of Probe A and Probe B using model pharmaceutical tablets. <b>Methods:</b> Measurements were performed using pharmaceutical tablets containing hydroxyl propylcellulose, titanium dioxide (anatase), lactose monohydrate, and indomethacin (γ form). Material content and thickness of bilayer samples (samples consisting of a top layer and a bottom layer of differing materials) were also assessed using Probe A to evaluate its capabilities to collect sub-surface information. Principal component analysis and partial least squares regression models were using individual and fused data to evaluate the performances of the different probe configurations. <b>Results:</b> Hydroxymethyl cellulose (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.98</mn></mrow></semantics></math></inline-formula>, RMSEP = 2.27% <i>w</i>/<i>w</i>) and lactose monohydrate (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.97</mn></mrow></semantics></math></inline-formula>, RMSEP = 2.96% <i>w</i>/<i>w</i>) content were most effectively estimated by near-infrared spectroscopy data collected using Probe A. Titanium dioxide (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.99</mn></mrow></semantics></math></inline-formula>, RMSEP = 0.21% <i>w</i>/<i>w</i>) content was most effectively estimated using a combination of 785 nm Raman spectroscopy and near-infrared spectroscopy using Probe B. Indomethacin (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mi>P</mi></mrow><mrow><mn>2</mn></mrow></msubsup><mo>=</mo><mn>0.97</mn></mrow></semantics></math></inline-formula>, RMSEP = 1.01% <i>w</i>/<i>w</i>) was best estimated using a low-level fused dataset collected using 0 mm, 2.5 mm, and 5.0 mm lateral offsets of 785 nm spatially offset Raman spectroscopy using Probe A. <b>Conclusions:</b> The different probe configurations were able to reliably collect data and demonstrated robust quantitative performances. These results highlight the advantage of using multiple techniques for analysing different structures.https://www.mdpi.com/1424-8247/17/12/1659Ramanformulationspatially-offsetfibre-optic |
| spellingShingle | Peter J. G. Remoto Keith C. Gordon Sara J. Fraser-Miller A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic Probes Pharmaceuticals Raman formulation spatially-offset fibre-optic |
| title | A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic Probes |
| title_full | A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic Probes |
| title_fullStr | A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic Probes |
| title_full_unstemmed | A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic Probes |
| title_short | A Quantitative Chemometric Study of Pharmaceutical Tablet Formulations Using Multi-Spectroscopic Fibre Optic Probes |
| title_sort | quantitative chemometric study of pharmaceutical tablet formulations using multi spectroscopic fibre optic probes |
| topic | Raman formulation spatially-offset fibre-optic |
| url | https://www.mdpi.com/1424-8247/17/12/1659 |
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