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Pregled bibliografske jedinice broj: 959456

Multivariate regression methods for fitting the dissociation constants from the UV/VIS spectra of self-assembled dyes


Požar, Nino; Matulja, Dario; Malatesti, Nela; Čakara, Duško*
Multivariate regression methods for fitting the dissociation constants from the UV/VIS spectra of self-assembled dyes // 16th Conference of the International Association of Colloid and Interface Scientists (IACIS) Abstract Book
Rotterdam, Nizozemska, 2018. str. 500-500 (poster, međunarodna recenzija, sažetak, znanstveni)


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Naslov
Multivariate regression methods for fitting the dissociation constants from the UV/VIS spectra of self-assembled dyes

Autori
Požar, Nino ; Matulja, Dario ; Malatesti, Nela ; Čakara, Duško*

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
16th Conference of the International Association of Colloid and Interface Scientists (IACIS) Abstract Book / - , 2018, 500-500

Skup
16th Conference of the International Association of Colloid and Interface Scientists (IACIS)

Mjesto i datum
Rotterdam, Nizozemska, 21-25.05.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
multivariate regression ; pK, model ; spectrophotometry ; UV/VIS ; porphyrin ; dye ; amphiphilic

Sažetak
Multivariate analysis and regression present powerful tools for the analysis and interpretation of large data matrices in analytical chemistry1. In the past decades, methods such as the principal component regression (PCR), were also successfully applied for fitting thermodynamic models to sets of absorption spectra measured for varied thermodynamic equilibrium conditions. A very interesting example is the application of PCR for fitting the dissociation constants from absorption spectra measured at varied pH, when the protonation species present relatively similar spectral responses, and when these spectra are contaminated with variable interferences2, 3. The poster demonstrates the mathematical and computational methodology for fitting the dissociation constants of indicator dyes from their UV/VIS absorption spectra, without using the pure species spectra (calibration). The studied dyes include the in-house synthesized amphiphilic cationic pyridylporphyrins, as an example of photosensitizers that in aqueous medium self-assemble into liposomes4. Due to the strong cationic head, the dissociation constant of the porphyrin nitrogens lie in the range 1<pK<2.5, making the fully protonated state inaccessible for studying at moderate ionic strengths. The aggregation state influences the absorption spectrum by shifting the molecular electronic states as well as the scattering intensity. Consequently the measured spectra at varied pH exhibit shifts that make standard interpretation rather difficult. Therefore, we employed a variety of methods including PCR and partial least squares regression (PLSR) for fitting the protonation isotherms from the absorption spectra measured at varied pH. These methods enable analyzing only the spectral features which accurately represent the protonation equilibrium. In turn, this allowed us to determine the dissociation constants with accuracy that is in all cases better than 0.05 units, plot the protonation speciation diagrams, and generate predicted spectra of the pure protonation species. (1) Geladi, P. ; Kowalski, B. R. Anal. Chim. Acta 1986, 185, 1–17. (2) Kubista, M. ; Sjöback, R. ; Nygren, J. Anal. Chim. Acta 1995, 302 (1), 121–125. (3) Ritschel, T. ; Totsche, K. U. Chemosphere 2017, 172, 175–184. (4) Lovell, J. F. ; Jin, C. S. ; Huynh, E. ; Jin, H. ; Kim, C. ; Rubinstein, J. L. ; Chan, W. C. W. ; Cao, W. ; Wang, L. V ; Zheng, G. Nat. Mater. 2011, 10 (4), 324–332.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Računarstvo



POVEZANOST RADA


Projekti:
RC.2.2.06-0001 - Razvoj istraživačke infrastrukture na kampusu Sveučilišta u Rijeci (RISK) (Ožanić, Nevenka, EK - Operativni program Regionalna konkurentnost) ( POIROT)

Ustanove:
Sveučilište u Rijeci - Odjel za biotehnologiju

Profili:

Avatar Url Duško Čakara (autor)

Avatar Url Nela Malatesti (autor)

Avatar Url Dario Matulja (autor)


Citiraj ovu publikaciju:

Požar, Nino; Matulja, Dario; Malatesti, Nela; Čakara, Duško*
Multivariate regression methods for fitting the dissociation constants from the UV/VIS spectra of self-assembled dyes // 16th Conference of the International Association of Colloid and Interface Scientists (IACIS) Abstract Book
Rotterdam, Nizozemska, 2018. str. 500-500 (poster, međunarodna recenzija, sažetak, znanstveni)
Požar, N., Matulja, D., Malatesti, N. & Čakara, D. (2018) Multivariate regression methods for fitting the dissociation constants from the UV/VIS spectra of self-assembled dyes. U: 16th Conference of the International Association of Colloid and Interface Scientists (IACIS) Abstract Book.
@article{article, year = {2018}, pages = {500-500}, keywords = {multivariate regression, pK, model, spectrophotometry, UV/VIS, porphyrin, dye, amphiphilic}, title = {Multivariate regression methods for fitting the dissociation constants from the UV/VIS spectra of self-assembled dyes}, keyword = {multivariate regression, pK, model, spectrophotometry, UV/VIS, porphyrin, dye, amphiphilic}, publisherplace = {Rotterdam, Nizozemska} }
@article{article, year = {2018}, pages = {500-500}, keywords = {multivariate regression, pK, model, spectrophotometry, UV/VIS, porphyrin, dye, amphiphilic}, title = {Multivariate regression methods for fitting the dissociation constants from the UV/VIS spectra of self-assembled dyes}, keyword = {multivariate regression, pK, model, spectrophotometry, UV/VIS, porphyrin, dye, amphiphilic}, publisherplace = {Rotterdam, Nizozemska} }




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