Dataset Information

Prediction of flavor and retention index for compounds in beer depending on molecular structure using a machine learning method.

ABSTRACT: In order to make a preliminary prediction of flavor and retention index (RI) for compounds in beer, this work applied the machine learning method to modeling depending on molecular structure. Towards this goal, the flavor compounds in beer from existing literature were collected. The database was classified into four groups as aromatic, bitter, sulfury, and others. The RI values on a non-polar SE-30 column and a polar Carbowax 20M column from the National Institute of Standards Technology (NIST) were investigated. The structures were converted to molecular descriptors calculated by molecular operating environment (MOE), ChemoPy and Mordred, respectively. By combining the pretreatment of the descriptors, machine learning models, including support vector machine (SVM), random forest (RF) and k-nearest neighbour (kNN) were utilized for beer flavor models. Principal component regression (PCR), random forest regression (RFR) and partial least squares (PLS) regression were employed to predict the RI. The accuracy of the test set was obtained by SVM, RF, and kNN. Among them, the combination of descriptors calculated by Mordred and RF model afforded the highest accuracy of 0.686. R ² of the optimal regression model achieved 0.96. The results indicated that the models can be used to predict the flavor of a specific compound in beer and its RI value.

SUBMITTER: Wang YT

PROVIDER: S-EPMC9044825 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Prediction of flavor and retention index for compounds in beer depending on molecular structure using a machine learning method.

Wang Yu-Tang YT Yang Zhao-Xia ZX Piao Zan-Hao ZH Xu Xiao-Juan XJ Yu Jun-Hong JH Zhang Ying-Hua YH

RSC advances 20211117 58

In order to make a preliminary prediction of flavor and retention index (RI) for compounds in beer, this work applied the machine learning method to modeling depending on molecular structure. Towards this goal, the flavor compounds in beer from existing literature were collected. The database was classified into four groups as aromatic, bitter, sulfury, and others. The RI values on a non-polar SE-30 column and a polar Carbowax 20M column from the National Institute of Standards Technology (NIST) ...[more]

PMID: 35494377

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Project description:In gas chromatography-mass spectrometry-based untargeted metabolomics, metabolites are identified by comparing mass spectra and chromatographic retention time with reference databases or standard materials. In that sense, machine learning has been used to predict the retention time of metabolites lacking reference data. However, the retention time prediction of trimethylsilyl derivatives of metabolites, typically analyzed in untargeted metabolomics using gas chromatography, has been poorly explored. Here, we provide a rationalized framework for machine learning-based retention time prediction of trimethylsilyl derivatives of metabolites in gas chromatography. We compared different machine learning paradigms, in addition to exploring the influence of the computational molecular structure representation to train the prediction models: fingerprint class and fingerprint calculation software. Our study challenged predicted retention time when using chemical ionization and electron impact ionization sources in simulated and real cases, demonstrating a good correct identity ranking capability by machine learning, despite observing a limited false identity filtering power in cases where a spectrum or a monoisotopic mass match to multiple candidates. Specifically, machine learning prediction yielded median absolute and relative retention index (relative retention time) errors of 37.1 retention index units and 2%, respectively. In addition, fingerprint class and fingerprint calculation software, as well as the molecular structural similarity between the training and test or real case sets, showed to be critical modulators of the prediction performance. Finally, we leveraged the structural similarity between the training and test or real case set to determine the probability that the prediction error is below a specific threshold. Overall, our study demonstrates that predicted retention time can provide insights into the true structure of unknown metabolites by ranking from the most to the least plausible molecular identity, and sets the guidelines to assess the confidence in metabolite identification using predicted retention time data.

Dataset Information

Prediction of flavor and retention index for compounds in beer depending on molecular structure using a machine learning method.

Publications

Prediction of flavor and retention index for compounds in beer depending on molecular structure using a machine learning method.

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