Remote Monitoring of a Multi-Component Liquid-Phase Organic Synthesis by Infrared Emission Spectroscopy: The Recovery of Pure Component Emissivities by Band-Target Entropy Minimization

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Abstract:

A liquid-phase cycloaddition reaction near ambient temperature involving dimethyl acetylenedicarboxylate (DMAD) and cyclopentadiene (CP) as reactants was measured using a conventional Fourier transform infrared (FT-IR) spectrometer with an emission accessory. Two semi-batch experiments were performed and a total of 55 spectra were collected using a DTGS detector. Band-target entropy minimization (BTEM), a pure component spectral reconstruction technique, was applied to analyze the data set to retrieve the pure component emission spectrum from the reaction system. The estimated emission spectra of the solvent chloroform, DMAD, CP, and product, namely dimethyl bicyclo[2.2.1]-2,5-heptadiene-2,3-dicarboxylate, were all reconstructed with rather good quality. The estimated emission spectra are similar to independent FT-IR spectra of the same cycloaddition reaction. Using a least squares fit, the relative concentration profiles of the species are obtained. Because this appears to be the first time that a liquid-phase reaction has been monitored by infrared emission spectroscopy, further improvements and opportunities for general multi-phase liquid reaction monitoring are discussed.

Keywords: BAND-TARGET ENTROPY MINIMIZATION; BTEM; EMITTANCE; INFRARED EMISSION SPECTROSCOPY; LIQUID-PHASE REACTION

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/000370207782217734

Affiliations: 1: Department of Chemical and Bimolecular Engineering, National University of Singapore, 4 Engineering Drive 4, Singapore 117576 2: Department of Chemical and Bimolecular Engineering, National University of Singapore, 4 Engineering Drive 4, Singapore 117576; Institute of Chemical and Engineering Sciences, 1 Pesek Road, Jurong Island, Singapore 627833 3: Institute of Chemical and Engineering Sciences, 1 Pesek Road, Jurong Island, Singapore 627833 4: Institute of Chemical and Engineering Sciences, 1 Pesek Road, Jurong Island, Singapore 627833; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo n. 2, 166 10 Prague 6, Czech Republic

Publication date: October 1, 2007

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