Articles | Volume 12, issue 1
https://doi.org/10.5194/jsss-12-93-2023
https://doi.org/10.5194/jsss-12-93-2023
Regular research article
 | 
20 Mar 2023
Regular research article |  | 20 Mar 2023

Assisting the automated analysis of chemical–analytical measurements in spirits using validated algorithms and an intuitive user interface

Andreas T. Grasskamp, Satnam Singh, Helen Haug, and Tilman Sauerwald

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Cited articles

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Câmara, J. S., Marques, J. C., Perestrelo, R. M., Rodrigues, F., Oliveira, L., Andrade, P., and Caldeira, M.: Comparative study of the whisky aroma profile based on headspace solid phase microextraction using different fibre coatings, J. Chromatogr. A, 1150, 198–207, https://doi.org/10.1016/j.chroma.2006.09.014, 2007. 
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Short summary
In this work, we have developed and validated a semi-automatic approach that greatly reduces the amount of interaction and effort needed for analyzing samples via gas chromatography–mass spectrometry. Further, unlike many other approaches, our developed tool is accessible to the novice and does not require any programming experience. Using whisky as an example substance, we show how the analysis method compares to conventional software, and we validate our approach against that.