Analysis of Barrel-Aged Kentucky Bourbon Whiskey by Ultrahigh Resolution Mass Spectrometry

Yang, Kundi; Somogyi, Árpád; Thomas, Charles Swain; Zhang, Huan; Cheng, Zishuo; Xu, Shenyuan; Miller, Callie; Spivey, Devin; Blake, C. C. F.; Smith, C.; Dafoe, David; Danielson, Neil D.; Crowder, Michael W.

doi:10.1007/s12161-020-01850-z

Cited by 13 publications

(8 citation statements)

References 21 publications

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“…Each bourbon sample was diluted 1:10 in a mixture of methanol and water (1,1) by adding 100 μl, in accordance with a published method [ 9 ]. To prepare the quality control (QC) samples, aliquots of each bourbon sample (0.5 ml) were combined, treated as described above, and injected after every 10 samples.…”

Section: Methodsmentioning

confidence: 99%

Multiple and Optimal Screening Subset: a method selecting global characteristic congeners for robust foodomics analysis

Xu,

Zhang,

Crowder

et al. 2024

Briefings in Bioinformatics

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Metabolomics and foodomics shed light on the molecular processes within living organisms and the complex food composition by leveraging sophisticated analytical techniques to systematically analyze the vast array of molecular features. The traditional feature-picking method often results in arbitrary selections of the model, feature ranking, and cut-off, which may lead to suboptimal results. Thus, a Multiple and Optimal Screening Subset (MOSS) approach was developed in this study to achieve a balance between a minimal number of predictors and high predictive accuracy during statistical model setup. The MOSS approach compares five commonly used models in the context of food matrix analysis, specifically bourbons. These models include Student’s t-test, receiver operating characteristic curve, partial least squares-discriminant analysis (PLS-DA), random forests, and support vector machines. The approach employs cross-validation to identify promising subset feature candidates that contribute to food characteristic classification. It then determines the optimal subset size by comparing it to the corresponding top-ranked features. Finally, it selects the optimal feature subset by traversing all possible feature candidate combinations. By utilizing MOSS approach to analyze 1406 mass spectral features from a collection of 122 bourbon samples, we were able to generate a subset of features for bourbon age prediction with 88% accuracy. Additionally, MOSS increased the area under the curve performance of sweetness prediction to 0.898 with only four predictors compared with the top-ranked four features at 0.681 based on the PLS-DA model. Overall, we demonstrated that MOSS provides an efficient and effective approach for selecting optimal features compared with other frequently utilized methods.

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Section: Methodsmentioning

confidence: 99%

Multiple and Optimal Screening Subset: a method selecting global characteristic congeners for robust foodomics analysis

Xu,

Zhang,

Crowder

et al. 2024

Briefings in Bioinformatics

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“…Over 3000 different compounds were present across analytical replicates, of which 43 met abundance criteria, and could generally distinguish the whiskey types (Collins et al., 2014). More recently, use of new MS methods, such as Fourier transform ion cyclotron resonance MS, which has higher resolution than TOF (Maia et al., 2021), has been applied to a variety of spirits (e.g., Kew et al., 2017; Roullier‐Gall et al., 2018; Yang et al., 2020). Coupling LC‐MS with fractionation to identify taste active compounds is also used, as recently shown in eau‐de‐vie of cognac spirits (Winstel et al., 2021).…”

Section: Nutritional and Quality Components Of Ryementioning

confidence: 99%

Breeding cereal rye (Secale cereale) for quality traits

et al. 2023

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Cereal rye (Secale cereale) is a multi‐purpose crop, harvested for grain (for food, feed, and other products) as well as used as a forage or cover crop. The functionality of rye across these spheres is due to its abiotic and biotic stress tolerance and unique phytochemical composition. In this review, we focus on the current state and prospects of breeding rye for quality traits, where we define quality traits as grain, feed, or forage quality. Rye grain for human consumption has numerous healthful compounds, notably high dietary fiber content in grain and unique flavors that contribute to the signature properties of rye baked products and distilled spirits. As a forage, rye is useful in marginal environments and has high quality, including high crude protein, and is thus valuable for livestock production. While yield remains a major focus of breeding efforts, due to recent improvements in rye genomic and phenotypic resources, there are now opportunities for increased attention on breeding high‐quality ryes for multiple end uses. Through genetic improvement of quality traits, cereal rye has the potential to expand and serve multiple markets as a climate‐resilient crop.

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“…In an effort to understand the chemical compounds in Bourbons, a study characterized two distinct sets of Bourbon samples using FT ion cyclotron resonance MS (FT‐ICR‐MS) and liquid chromatography coupled with tandem MS (LC–MS/MS) combined with statistical analysis (Yang et al., 2020). The first set of samples comprised of differently aged Bourbons (raw (0), 2, 4, and 6 years) in oak barrels and the FT‐ICR‐MS data demonstrated that the oxygen‐to‐carbon ratios of many compounds increase as the sample ages.…”

Section: Techniques In the Authentication And Discrimination Of Whiskiesmentioning

confidence: 99%

“…In addition, results from single‐cask Bourbons produced identically but matured in separate but similar casks showed significant differences. Six chemical compounds, 2‐furoic acid, glutaric anhydride, dimethyl itaconate, gallic acid, monobutyrin, and 1,4‐dihydroxy‐2‐napthoic acid, showed significant differences in the casks (Yang et al., 2020). The findings suggest a better understanding of the complex chemistries that occur during maturation, particularly regarding fingerprinting for authentication purposes.…”

Section: Techniques In the Authentication And Discrimination Of Whiskiesmentioning

confidence: 99%

Recent advances in whiskey analysis for authentication, discrimination, and quality control

Okolo,

Kilcawley,

O'Connor

2023

Comp Rev Food Sci Food Safe

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In order to safeguard authentic whiskey products from fraudulent or counterfeit practices, high throughput solutions that provide robust, rapid, and reliable solutions are required. The implementation of some analytical strategies is quite challenging or costly in routine analysis. Qualitative screening of whiskey products has been explored, but due to the nonspecificity of the chemical compounds, a more quantitative confirmatory technique is required to validate the result of the whiskey analysis. Hence, combining analytical and chemometric methods has been fundamental in whiskey sample differentiation and classification. A comprehensive update on the most relevant and current analytical techniques, including spectroscopic, chromatographic, and novel technologies employed within the last 5 years in whiskey analysis for authentication, discrimination, and quality control, are presented. Furthermore, the technical challenges in employing these analytical techniques, future trends, and perspectives are emphasized.

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Analysis of Barrel-Aged Kentucky Bourbon Whiskey by Ultrahigh Resolution Mass Spectrometry

Cited by 13 publications

References 21 publications

Multiple and Optimal Screening Subset: a method selecting global characteristic congeners for robust foodomics analysis

Multiple and Optimal Screening Subset: a method selecting global characteristic congeners for robust foodomics analysis

Breeding cereal rye (Secale cereale) for quality traits

Recent advances in whiskey analysis for authentication, discrimination, and quality control

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