Accurate Determination of Enantiomeric Excess Using Raman Optical Activity

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F22%3A73613059" target="_blank" >RIV/61989592:15310/22:73613059 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/2073-8994/14/5/990/htm" target="_blank" >https://www.mdpi.com/2073-8994/14/5/990/htm</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/sym14050990" target="_blank" >10.3390/sym14050990</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Accurate Determination of Enantiomeric Excess Using Raman Optical Activity

Popis výsledku v původním jazyce

The optical purity of a chiral sample is of particular importance to the analytical chemistry and pharmaceutical industries. In recent years, the vibrational optical activity (VOA) has become established as a sensitive and nondestructive technique for the analysis of chiral molecules in solution. However, the relatively limited accuracy in the range of about 1-2% reported in published papers and the relatively small spread of experimental facilities to date have meant that vibrational spectroscopy has not been considered a common method for determining enantiomeric excess. In this paper, we attempt to describe, in detail, a methodology for the determination of enantiomeric excess using Raman optical activity (ROA). This method achieved an accuracy of 0.05% for neat alpha-pinene and 0.22% for alanine aqueous solution, after less than 6 h of signal accumulation for each enantiomeric mixture, which we believe is the best result achieved to date using vibrational optical activity techniques. An algorithm for the elimination of systematic errors (polarization artifacts) is proposed, and the importance of normalizing ROA spectra to correct for fluctuations in excitation power is established. Results comparable to those obtained with routinely used chemometric analysis by the partial least squares (PLS) method were obtained. These findings show the great potential of ROA spectroscopy for the quantitative analysis of enantiomeric mixtures.

Název v anglickém jazyce

Accurate Determination of Enantiomeric Excess Using Raman Optical Activity

Popis výsledku anglicky

The optical purity of a chiral sample is of particular importance to the analytical chemistry and pharmaceutical industries. In recent years, the vibrational optical activity (VOA) has become established as a sensitive and nondestructive technique for the analysis of chiral molecules in solution. However, the relatively limited accuracy in the range of about 1-2% reported in published papers and the relatively small spread of experimental facilities to date have meant that vibrational spectroscopy has not been considered a common method for determining enantiomeric excess. In this paper, we attempt to describe, in detail, a methodology for the determination of enantiomeric excess using Raman optical activity (ROA). This method achieved an accuracy of 0.05% for neat alpha-pinene and 0.22% for alanine aqueous solution, after less than 6 h of signal accumulation for each enantiomeric mixture, which we believe is the best result achieved to date using vibrational optical activity techniques. An algorithm for the elimination of systematic errors (polarization artifacts) is proposed, and the importance of normalizing ROA spectra to correct for fluctuations in excitation power is established. Results comparable to those obtained with routinely used chemometric analysis by the partial least squares (PLS) method were obtained. These findings show the great potential of ROA spectroscopy for the quantitative analysis of enantiomeric mixtures.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-04669S" target="_blank" >GA22-04669S: Zvětšení citlivosti spektroskopie vibrační optické aktivity pro biomolekuly</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Symmetry-Basel

ISSN

2073-8994

e-ISSN

—

Svazek periodika

14

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

14

Strana od-do

"990-1"-"990-14"

Kód UT WoS článku

000802589300001

EID výsledku v databázi Scopus

2-s2.0-85131302748