Structure of arsenic selenide glasses by Raman and Se-77 NMR with a multivariate curve resolution approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F16%3A39901861" target="_blank" >RIV/00216275:25310/16:39901861 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jnoncrysol.2016.06.013" target="_blank" >http://dx.doi.org/10.1016/j.jnoncrysol.2016.06.013</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jnoncrysol.2016.06.013" target="_blank" >10.1016/j.jnoncrysol.2016.06.013</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure of arsenic selenide glasses by Raman and Se-77 NMR with a multivariate curve resolution approach

Popis výsledku v původním jazyce

Solid state NMR and Raman data are usually reconstructed using devoted software. Most of the time the experimental results need to be compared to structural model obtained, for example, by Molecular Dynamics. This procedure is sophisticated, relies on a network of specialized skills, and is time consuming. In this paper, it is shown that chemometric unsupervised method also provide interesting quick information from badly resolved experimental data. In particular, taking the AsxSe1-x glassy system as example, it is shown that Correlation maps and Multivariate Curve Resolution carried out from 77Se NMR and Raman spectra enable to get spectral reconstruction which corroborates previous works. These methods help also at assigning the Raman lines to some vibration modes.

Název v anglickém jazyce

Structure of arsenic selenide glasses by Raman and Se-77 NMR with a multivariate curve resolution approach

Popis výsledku anglicky

Solid state NMR and Raman data are usually reconstructed using devoted software. Most of the time the experimental results need to be compared to structural model obtained, for example, by Molecular Dynamics. This procedure is sophisticated, relies on a network of specialized skills, and is time consuming. In this paper, it is shown that chemometric unsupervised method also provide interesting quick information from badly resolved experimental data. In particular, taking the AsxSe1-x glassy system as example, it is shown that Correlation maps and Multivariate Curve Resolution carried out from 77Se NMR and Raman spectra enable to get spectral reconstruction which corroborates previous works. These methods help also at assigning the Raman lines to some vibration modes.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Non-Crystalline Solids

ISSN

0022-3093

e-ISSN

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Svazek periodika

447

Číslo periodika v rámci svazku

September 2016

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

322-328

Kód UT WoS článku

000381841200047

EID výsledku v databázi Scopus

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