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We performed quantum chemical calculations based on the density functional theory (DFT) for the all-E- and several Z-isomers of three commercially important carotenoids (lycopene, β-carotene, and astaxanthin) and theoretically obtained the UV-Vis spectrum, response factor (determined from absorption intensities of the all-E- and the Z-isomers), and Q-ratio for each carotenoid isomer. The calculated spectra reproduced the experimental spectral shapes (e.g., the appearance of the Z-peaks and the blue shift of the main peaks for the Z-isomers) very well. The calculated response factors and Q-ratios also showed good agreement with reported values. Notably, response factors, which are difficult to determine experimentally, were well reproduced. These results suggest that quantum chemical calculations can be an effective tool for refining quantitative analysis and obtaining spectral data for carotenoids for which standards are difficult to obtain., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Masaki Honda reports financial support was provided by Japan Science and Technology Agency., (Copyright © 2024 Elsevier Inc. All rights reserved.)

Biodiesel is a renewable energy source that can be employed as an alternative fuel to fossil diesel. Monitoring samples in terms of fatty acid methyl esters (FAMEs) content using gas chromatography (GC) is a useful way to evaluate the quality of biodiesel produced. Fast GC can be used to reduce the time of analysis and consequently the costs, even though the equipment required for this may be expensive. Therefore, we developed and validated a Fast GC-response factor (Fast-GCRF) methodology using a low-priced nonpolar column, flame ionization detection (FID) and a standard chromatograph usually destined for conventional GC separations. The method was validated and applied to the quantification of FAMEs produced from various raw materials (soybean, cottonseed, canola, coconut, palm, sesame, sunflower, castor, corn, macauba, almond, peanut, chia seeds, residual frying oils, and chicken fat), being both selective and robust even when subjected to changes in sample preparation. The Fast GCRF method presented respective maximum relative standard deviation (RSD) values for instrumental precision, repeatability, and intermediate precision of 2.3 %, 3.6 %, and 2.8 %. When compared to conventional GC methodologies, accurate results with high degrees of agreement were obtained using the Fast-GCRF method, within an at least four times shorter analysis time. • Fast GC quantification of total biodiesel FAMEs produced from fifteen feedstocks. • Lower-cost instrumentation than usual fast GC FAMEs analysis. • Fast-GCRF proved to be accurate via recovery tests and method comparison. • Total analysis time at least four times shorter than the methods used as reference. [ABSTRACT FROM AUTHOR]