Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy

The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<). Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Vanessa Moll [verfasserIn] Krzysztof B. Beć [verfasserIn] Justyna Grabska [verfasserIn] Christian W. Huck [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic

Übergeordnetes Werk:	In: Molecules - MDPI AG, 2003, 27(2022), 18, p 5882
Übergeordnetes Werk:	volume:27 ; year:2022 ; number:18, p 5882

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/molecules27185882

Katalog-ID:	DOAJ03393276X

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allfields	10.3390/molecules27185882 doi (DE-627)DOAJ03393276X (DE-599)DOAJ0ec3f3fb7da342c7b39fb210ed3b3e0f DE-627 ger DE-627 rakwb eng QD241-441 Vanessa Moll verfasserin aut Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<). near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic Organic chemistry Krzysztof B. Beć verfasserin aut Justyna Grabska verfasserin aut Christian W. Huck verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 5882 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 5882 https://doi.org/10.3390/molecules27185882 kostenfrei https://doaj.org/article/0ec3f3fb7da342c7b39fb210ed3b3e0f kostenfrei https://www.mdpi.com/1420-3049/27/18/5882 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 27 2022 18, p 5882
spelling	10.3390/molecules27185882 doi (DE-627)DOAJ03393276X (DE-599)DOAJ0ec3f3fb7da342c7b39fb210ed3b3e0f DE-627 ger DE-627 rakwb eng QD241-441 Vanessa Moll verfasserin aut Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<). near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic Organic chemistry Krzysztof B. Beć verfasserin aut Justyna Grabska verfasserin aut Christian W. Huck verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 5882 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 5882 https://doi.org/10.3390/molecules27185882 kostenfrei https://doaj.org/article/0ec3f3fb7da342c7b39fb210ed3b3e0f kostenfrei https://www.mdpi.com/1420-3049/27/18/5882 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 27 2022 18, p 5882
allfields_unstemmed	10.3390/molecules27185882 doi (DE-627)DOAJ03393276X (DE-599)DOAJ0ec3f3fb7da342c7b39fb210ed3b3e0f DE-627 ger DE-627 rakwb eng QD241-441 Vanessa Moll verfasserin aut Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<). near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic Organic chemistry Krzysztof B. Beć verfasserin aut Justyna Grabska verfasserin aut Christian W. Huck verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 5882 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 5882 https://doi.org/10.3390/molecules27185882 kostenfrei https://doaj.org/article/0ec3f3fb7da342c7b39fb210ed3b3e0f kostenfrei https://www.mdpi.com/1420-3049/27/18/5882 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 27 2022 18, p 5882
allfieldsGer	10.3390/molecules27185882 doi (DE-627)DOAJ03393276X (DE-599)DOAJ0ec3f3fb7da342c7b39fb210ed3b3e0f DE-627 ger DE-627 rakwb eng QD241-441 Vanessa Moll verfasserin aut Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<). near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic Organic chemistry Krzysztof B. Beć verfasserin aut Justyna Grabska verfasserin aut Christian W. Huck verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 5882 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 5882 https://doi.org/10.3390/molecules27185882 kostenfrei https://doaj.org/article/0ec3f3fb7da342c7b39fb210ed3b3e0f kostenfrei https://www.mdpi.com/1420-3049/27/18/5882 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 27 2022 18, p 5882
allfieldsSound	10.3390/molecules27185882 doi (DE-627)DOAJ03393276X (DE-599)DOAJ0ec3f3fb7da342c7b39fb210ed3b3e0f DE-627 ger DE-627 rakwb eng QD241-441 Vanessa Moll verfasserin aut Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<). near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic Organic chemistry Krzysztof B. Beć verfasserin aut Justyna Grabska verfasserin aut Christian W. Huck verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 5882 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 5882 https://doi.org/10.3390/molecules27185882 kostenfrei https://doaj.org/article/0ec3f3fb7da342c7b39fb210ed3b3e0f kostenfrei https://www.mdpi.com/1420-3049/27/18/5882 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 27 2022 18, p 5882
language	English
source	In Molecules 27(2022), 18, p 5882 volume:27 year:2022 number:18, p 5882
sourceStr	In Molecules 27(2022), 18, p 5882 volume:27 year:2022 number:18, p 5882
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic Organic chemistry
isfreeaccess_bool	true
container_title	Molecules
authorswithroles_txt_mv	Vanessa Moll @@aut@@ Krzysztof B. Beć @@aut@@ Justyna Grabska @@aut@@ Christian W. Huck @@aut@@
publishDateDaySort_date	2022-01-01T00:00:00Z
hierarchy_top_id	311313132
id	DOAJ03393276X
language_de	englisch
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callnumber-first	Q - Science
author	Vanessa Moll
spellingShingle	Vanessa Moll misc QD241-441 misc near-infrared spectroscopy misc NIR misc polymer misc water misc polymer-water interaction misc hydrophilic misc Organic chemistry Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy
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topic_title	QD241-441 Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy near-infrared spectroscopy NIR polymer water polymer-water interaction hydrophilic
topic	misc QD241-441 misc near-infrared spectroscopy misc NIR misc polymer misc water misc polymer-water interaction misc hydrophilic misc Organic chemistry
topic_unstemmed	misc QD241-441 misc near-infrared spectroscopy misc NIR misc polymer misc water misc polymer-water interaction misc hydrophilic misc Organic chemistry
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title	Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy
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title_full	Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy
author_sort	Vanessa Moll
journal	Molecules
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author_browse	Vanessa Moll Krzysztof B. Beć Justyna Grabska Christian W. Huck
container_volume	27
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doi_str_mv	10.3390/molecules27185882
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title_sort	investigation of water interaction with polymer matrices by near-infrared (nir) spectroscopy
callnumber	QD241-441
title_auth	Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy
abstract	The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<).
abstractGer	The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<).
abstract_unstemmed	The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water–polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500–4000 cm<sup<−1</sup<; 800–2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer–water mixtures in the concentration range of water between 1–10%(<i<w</i</<i<w</i<) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (<i<ν</i<<sub<s</sub< + <i<ν</i<<sub<as</sub< and <i<ν</i<<sub<as</sub< + <i<δ</i<).
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container_issue	18, p 5882
title_short	Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy
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