Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series

Intermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, wh...

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Autores principales:	Emilia Kaczkowska, Aneta Panuszko, Piotr Bruździak
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	PARAFAC FTIR spectroscopy osmolytes N-methylacetamide weak interactions Biology (General) QH301-705.5 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/de8ca797667a445da5b351aeaaa9f588
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spelling	oai:doaj.org-article:de8ca797667a445da5b351aeaaa9f5882021-11-11T17:08:50ZInteractions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series10.3390/ijms2221116841422-00671661-6596https://doaj.org/article/de8ca797667a445da5b351aeaaa9f5882021-10-01T00:00:00Zhttps://www.mdpi.com/1422-0067/22/21/11684https://doaj.org/toc/1661-6596https://doaj.org/toc/1422-0067Intermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, while ternary solutions are even more difficult. Here, we present a method of data pretreatment that facilitates the use of the Parallel Factor Analysis (PARAFAC) decomposition of ternary solution spectra into parts that are easier to analyze. Systems of the NMA–water–osmolyte-type were used to test the method and to elucidate information on the interactions between <i>N</i>-Methylacetamide (NMA, a simple peptide model) with stabilizing (trimethylamine <i>N</i>-oxide, glycine, glycine betaine) and destabilizing osmolytes (n-butylurea and tetramethylurea). Systems that contain stabilizers change their vibrational structure to a lesser extent than those with denaturants. Changes in the latter are strong and can be related to the formation of direct NMA–destabilizer interactions.Emilia KaczkowskaAneta PanuszkoPiotr BruździakMDPI AGarticlePARAFACFTIR spectroscopyosmolytesN-methylacetamideweak interactionsBiology (General)QH301-705.5ChemistryQD1-999ENInternational Journal of Molecular Sciences, Vol 22, Iss 11684, p 11684 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	PARAFAC FTIR spectroscopy osmolytes N-methylacetamide weak interactions Biology (General) QH301-705.5 Chemistry QD1-999
spellingShingle	PARAFAC FTIR spectroscopy osmolytes N-methylacetamide weak interactions Biology (General) QH301-705.5 Chemistry QD1-999 Emilia Kaczkowska Aneta Panuszko Piotr Bruździak Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
description	Intermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, while ternary solutions are even more difficult. Here, we present a method of data pretreatment that facilitates the use of the Parallel Factor Analysis (PARAFAC) decomposition of ternary solution spectra into parts that are easier to analyze. Systems of the NMA–water–osmolyte-type were used to test the method and to elucidate information on the interactions between <i>N</i>-Methylacetamide (NMA, a simple peptide model) with stabilizing (trimethylamine <i>N</i>-oxide, glycine, glycine betaine) and destabilizing osmolytes (n-butylurea and tetramethylurea). Systems that contain stabilizers change their vibrational structure to a lesser extent than those with denaturants. Changes in the latter are strong and can be related to the formation of direct NMA–destabilizer interactions.
format	article
author	Emilia Kaczkowska Aneta Panuszko Piotr Bruździak
author_facet	Emilia Kaczkowska Aneta Panuszko Piotr Bruździak
author_sort	Emilia Kaczkowska
title	Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
title_short	Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
title_full	Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
title_fullStr	Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
title_full_unstemmed	Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
title_sort	interactions in ternary aqueous solutions of nma and osmolytes—parafac decomposition of ftir spectra series
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/de8ca797667a445da5b351aeaaa9f588
work_keys_str_mv	AT emiliakaczkowska interactionsinternaryaqueoussolutionsofnmaandosmolytesparafacdecompositionofftirspectraseries AT anetapanuszko interactionsinternaryaqueoussolutionsofnmaandosmolytesparafacdecompositionofftirspectraseries AT piotrbruzdziak interactionsinternaryaqueoussolutionsofnmaandosmolytesparafacdecompositionofftirspectraseries
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Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series

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