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Updated: May 22, 2026

Diffuse Reflectance Infrared Spectroscopic Identification of Dispersant/Particle Bonding Mechanisms in Functional Inks
Published on: May 8, 2015
Characterizing functional group composition of needle coke feedstocks via infrared spectroscopy: Experimental and
Denis O Potapov1, Gintaras Gliaudelis2, Ilia V Kopanichuk1
1AIRI, Moscow, Russia; Center for Computational Physics, Moscow Institute of Physics and Technology, Dolgoprudny, Russia.
Abstract:
This study investigates the ability to characterize the functional-group composition of coking feedstocks using infrared spectroscopy combined with molecular modeling and data-driven analysis. FTIR spectra of industrial feedstocks were analyzed using descriptor-based metrics capturing aromatic, saturated, and oxygen-containing contributions. To evaluate spectral-composition relationships under controlled conditions, molecular dynamics (MD) simulations were used to generate synthetic IR spectra of representative hydrocarbon mixtures with known compositions. Linear chemometric models were found to adequately recover bulk compositional fractions, while neural network model improved prediction of CH3/CH2 ratio. Multivariate curve resolution of experimental spectra identified three reproducible latent components that correlate consistently with predefined spectral indices. The proposed workflow enables semi-quantitative, descriptor-based comparison of feedstock compositions prior to downstream processing.
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