P5.1 - Automatisierte Auswertung chromatographischer Daten für die Bewertung von Whisky

Haug, H; Singh, S. N.; Grasskamp, Andreas T.; Sauerwald, Thorsten

doi:10.5162/15dss2021/p5.1

Cited by 3 publications

(4 citation statements)

References 23 publications

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“…For the validation of the sampling procedure as well as the data analysis, two whisky-mimicking solutions (model whiskies) were prepared. The analytes were selected to represent a wide variety of compounds typically found in different kinds of whisky as reported in the literature [2, 4-6, 8, 9] as well as based on preliminary studies [36]. Therefore, the model whiskies contained typical whisky aroma compounds, covering a wide range of chemical functional groups and concentrations.…”

Section: Chemicals and Standardsmentioning

confidence: 99%

“…The processing of the raw GC-MS data includes the alkane as well as the sample analysis data. For this purpose, a pre-processing pipeline for the examination of GC-MS data in .cdf format was developed by us as described in [35][36][37] and in the following section. This includes the extraction of intensity matrices as number of scans × m/z area followed by a peak deconvolution as applied by [40] for the alkane as well as sample data.…”

Section: Raw Data Processingmentioning

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%

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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: Chemicals and Standardsmentioning

confidence: 99%

Section: Raw Data Processingmentioning

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

View full text Add to dashboard Cite

show abstract

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

Haug,

Grasskamp,

Singh

et al. 2023

Anal Bioanal Chem

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The evaluation of aroma properties of beverages, both analytically as well as with human sensory studies, 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 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-like, vanilla-like, (canned) peach-like, phenolic, smoky, fruity, flowery and (fermented) apple-/cider-like. 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 semi-automated analyte detection. Through chemical analysis of the whisky samples and automated compound detection, we report over 200 mostly aroma-active volatiles. 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. In both approaches, potential markers were determined for the classification. These investigations build a solid foundation for the implementation of a versatile platform facilitating rapid and efficient aroma evaluation in various foodstuffs and beverages.

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

Grasskamp

Singh

Haug

et al. 2023

J. Sens. Sens. Syst.

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Abstract. Exhaustive analysis of chemical measurements requires considerable expenditure of time and personnel. However, many aspects of this can be automated by translating manual work into objective algorithmic routines. To this end, we developed adaptable software for gas chromatography data and validated analysis steps using whisky samples. We employed an unspecific, larger, in-house volatile organic compound (VOC) database and another specifically curated database of 217 known whisky chemicals, to automate database-matching based on mass spectra and retention indices. We managed to reduce the amount of necessary interaction, facilitated complex analysis for the less experienced user, and showed that characteristic whisky components constituted the majority of detected molecules in all 16 analyzed samples. With this approach, we present a decisive contribution towards the automated assessment of aroma profiles in food.

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P5.1 - Automatisierte Auswertung chromatographischer Daten für die Bewertung von Whisky

Cited by 3 publications

References 23 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

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

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

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