Details

Autor(en) / Beteiligte

• Beganović, Anel
• Beć, Krzysztof B.
• Grabska, Justyna
• Stanzl, Manuel T.
• Brunner, Martin E.
• Huck, Christian W.

Titel

Vibrational coupling to hydration shell – Mechanism to performance enhancement of qualitative analysis in NIR spectroscopy of carbohydrates in aqueous environment

Ist Teil von

• Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020-08, Vol.237, p.118359, Article 118359

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2020

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Vibrational coupling between carbohydrates and the hydration shell is unveiled as the underlying mechanism that improves wavenumber-selectively the carbohydrate discrimination performance by near-infrared (NIR) spectroscopy. The investigation is based on measurement of six carbohydrates (fructose, glucose, mannose, ribose, xylose and sorbitol) in aqueous solution in different concentration levels (5 mg/L, ~0.03 mmol/dm−3 and 20 mg/L, ~0.1 mmol/dm−3). The results of multivariate classification are interpreted by quantum mechanical NIR spectra simulations. The simulation unveils that the phenomenon is vibration-selective and thus wavenumber-selective, and leads to an enhancement of the qualitative information contained in the specific spectral regions. The location of these regions and the related performance correspond fully to the appearance and magnitude of the unveiled cooperative vibration effect. [Display omitted] •NIR regions with characteristic spectral patterns of six carbohydrates identified.•Test set validated LDA models with high prediction accuracy of unknown samples.•NIR spectra simulations revealed vibrational coupling and hydration shell.•Performance difference of NIR regions confirmed by quantum mechanical calculations.