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

Grasskamp, Andreas T.; Singh, Satnam; Haug, H; Sauerwald, Tilman

doi:10.5194/jsss-12-93-2023

Cited by 5 publications

(8 citation statements)

References 22 publications

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“…For the automated processing of the GC-MS data obtained by the whisky analysis, an in-house developed processing tool was used [36,37]. The tool basically comprises two main steps: (i) raw data processing (ii) analyte identi cation.…”

Section: Development and Optimization Of An Automated Processmentioning

confidence: 99%

“…Furthermore, the use of speci cally designed databases for whisky samples as opposed to general in-house aroma compound database that was used for this study could re ne the analyte list. This would put a stronger focus on analytes relevant for whisky, as suggested by Grasskamp et al [37].…”

Section: Classi Cation Of Scotch and American Whisky Based On Analyti...mentioning

confidence: 99%

“…For this reason we are working on e cient odorant analysis methods for the evaluation of aroma pro les and sensory features for applications where such procedures are applicable and required. For this purpose, we have applied and tested a fast and easily applicable analytical procedure to determine aroma compounds in whisky using an automated process for the compound identi cation in the whisky samples [35][36][37]. Furthermore, aroma characteristics of the samples were investigated by orthonasal sensory analysis applying a rapid sensory method.…”

Section: Introductionmentioning

confidence: 99%

“…The analysis of the whisky samples is based on the SBSE method [19] followed by GC-MS analysis. For the data analysis, an in-house, user-friendly identi cation platform [35][36][37] based on MS and RI data was used. It allows us to generate customized analysis reports for further data analysis.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Quick insights into whisky – investigating rapid and efficient methods for sensory evaluation and chemical analysis

Haug¹,

Grasskamp²,

Singh³

et al. 2023

Preprint

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The evaluation of aroma properties of beverages both analytically as well as with human sensory is a challenging task and most often related to time- and cost-intensive analyses. Whisky is a spirit offering a wide variety of aroma impressions caused by a complex mixture of aroma active compounds. In the present study, methods for the efficient evaluation of aroma characteristics are evaluated for 16 whisky samples of different origins (Scotch and American). Rate all that apply (RATA) was applied as a rapid sensory method for the sensory evaluation of whiskies. Sensory evaluation of the samples led to the determination of eight significant aroma attributes: Caramel / cream caramel / toffee, vanilla, (canned) peach, phenolic, smoky, fruity, flowery and (fermented) apple / cider. Chemical analysis was conducted by stir bar sorptive extraction (SBSE) coupled to gas chromatography mass spectrometry in combination with an in-house data processing tool for automated analyte identification. Through chemical analysis of the whisky samples and automated compound identification, over 200 mostly aroma-active volatiles were detected. To test both approaches for their potential for sample classification, a simple classification problem (Scotch vs. American) was applied. Linear discriminant analysis (LDA) indicates both that sensory evaluation by RATA (97.86%) and the applied analytical procedure (96.94%) are suitable for the distinction between the two whisky types. For both approaches, markers were identified for the classification. These investigations build a solid foundation for the implementation of a versatile platform for rapid and efficient aroma evaluation for various foodstuffs and beverages.

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Section: Development and Optimization Of An Automated Processmentioning

confidence: 99%

Section: Classi Cation Of Scotch and American Whisky Based On Analyti...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Quick insights into whisky – investigating rapid and efficient methods for sensory evaluation and chemical analysis

Haug¹,

Grasskamp²,

Singh³

et al. 2023

Preprint

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show abstract

“…Within this study, we considered this whole pipeline by combining data of previously published studies. As such, we used molecular mixtures from American and Scotch whisky samples that were determined by GC-MS coupled with automatic compound detection analysis 5,35 . Further, we used sensory data, generated by a human expert panel using RATA 5 to determine the top-5 odor descriptors per whisky.…”

Section: Introductionmentioning

confidence: 99%

Odor prediction of whiskies based on their molecular composition

Singh*,

Schicker*,

Haug

et al. 2024

Preprint

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Aroma compositions are usually complex mixtures of odor-active compounds exhibiting diverse molecular-structure. Due to the chemical interactions of the compounds in the olfactory system, assessing or even predicting the olfactory quality of such mixtures is a difficult problem, not only for statistical models, but even for trained assessors. Here, we combine fast automated analytical assessment tools with human sensory data of 11 trained panelists and machine learning algorithms. Using 16 previously analyzed whisky samples (American or Scotch origin), we use the linear classifier OWSum to distinguish the samples based on their detected molecules and to gain insights into the key molecular structure characteristics and odor descriptors for sample type. Moreover, we use OWSum and a Convolutional Neural Network (CNN) architecture to classify the five most relevant odor attributes of each sample and predict their sensory scores with promising accuracies (up to F1: 0.66, MCC: 0.65, ROCAUC: 0.76). The predictions outperform the panel and thus demonstrate previously impossible data-driven sensory assessment in mixtures. *Satnam Singh and Doris Schicker contributed equally to the work and are shared first authors.

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Kombination analytischer und sensorischer Daten zur Untersuchung von Aromamerkmalen in komplexen Mischungen unter Verwendung fortschrittlicher Datenverarbeitung und ‐analyse

Grasskamp,

Singh,

Schicker

et al. 2024

Lebensmittelchemie

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

Cited by 5 publications

References 22 publications

Quick insights into whisky – investigating rapid and efficient methods for sensory evaluation and chemical analysis

Quick insights into whisky – investigating rapid and efficient methods for sensory evaluation and chemical analysis

Odor prediction of whiskies based on their molecular composition

Kombination analytischer und sensorischer Daten zur Untersuchung von Aromamerkmalen in komplexen Mischungen unter Verwendung fortschrittlicher Datenverarbeitung und ‐analyse

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