The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution
Gas chromatography/mass spectrometry (GC/MS) is a long-standing technique for the analysis of volatile organic compounds (VOCs). When coupled with the Ion Analytics software, GC/MS provides unmatched selectivity in the analysis of complex mixtures and it reduces the reliance on high-resolution chrom...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-08-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/16/5328 |
| _version_ | 1797408683950342144 |
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| author | Scott C. Frost Paige Walker Colin M. Orians Albert Robbat |
| author_facet | Scott C. Frost Paige Walker Colin M. Orians Albert Robbat |
| author_sort | Scott C. Frost |
| collection | DOAJ |
| description | Gas chromatography/mass spectrometry (GC/MS) is a long-standing technique for the analysis of volatile organic compounds (VOCs). When coupled with the Ion Analytics software, GC/MS provides unmatched selectivity in the analysis of complex mixtures and it reduces the reliance on high-resolution chromatography to obtain clean mass spectra. Here, we present an application of spectral deconvolution, with mass spectral subtraction, to identify a wide array of VOCs in green and roasted coffees. Automated sequential, two-dimensional GC-GC/MS of a roasted coffee sample produced the retention index and spectrum of 750 compounds. These initial analytes served as targets for subsequent coffee analysis by GC/MS. The workflow resulted in the quantitation of 511 compounds detected in two different green and roasted coffees. Of these, over 100 compounds serve as candidate differentiators of coffee quality, AAA vs. AA, as designated by the Coopedota cooperative in Costa Rica. Of these, 72 compounds survive the roasting process and can be used to discriminate green coffee quality after roasting. |
| first_indexed | 2024-03-09T04:02:04Z |
| format | Article |
| id | doaj.art-fe5685a8e119411788ad046998770cc4 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T04:02:04Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-fe5685a8e119411788ad046998770cc42023-12-03T14:12:15ZengMDPI AGMolecules1420-30492022-08-012716532810.3390/molecules27165328The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral DeconvolutionScott C. Frost0Paige Walker1Colin M. Orians2Albert Robbat3Department of Biology, Tufts University, Medford, MA 02155, USADepartment of Chemistry, Tufts University, Medford, MA 02155, USADepartment of Biology, Tufts University, Medford, MA 02155, USADepartment of Chemistry, Tufts University, Medford, MA 02155, USAGas chromatography/mass spectrometry (GC/MS) is a long-standing technique for the analysis of volatile organic compounds (VOCs). When coupled with the Ion Analytics software, GC/MS provides unmatched selectivity in the analysis of complex mixtures and it reduces the reliance on high-resolution chromatography to obtain clean mass spectra. Here, we present an application of spectral deconvolution, with mass spectral subtraction, to identify a wide array of VOCs in green and roasted coffees. Automated sequential, two-dimensional GC-GC/MS of a roasted coffee sample produced the retention index and spectrum of 750 compounds. These initial analytes served as targets for subsequent coffee analysis by GC/MS. The workflow resulted in the quantitation of 511 compounds detected in two different green and roasted coffees. Of these, over 100 compounds serve as candidate differentiators of coffee quality, AAA vs. AA, as designated by the Coopedota cooperative in Costa Rica. Of these, 72 compounds survive the roasting process and can be used to discriminate green coffee quality after roasting.https://www.mdpi.com/1420-3049/27/16/5328GC/MS2D–GC/MSdeconvolutioncoffeegreen coffeecoffee quality |
| spellingShingle | Scott C. Frost Paige Walker Colin M. Orians Albert Robbat The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution Molecules GC/MS 2D–GC/MS deconvolution coffee green coffee coffee quality |
| title | The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution |
| title_full | The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution |
| title_fullStr | The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution |
| title_full_unstemmed | The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution |
| title_short | The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution |
| title_sort | chemistry of green and roasted coffee by selectable 1d 2d gas chromatography mass spectrometry with spectral deconvolution |
| topic | GC/MS 2D–GC/MS deconvolution coffee green coffee coffee quality |
| url | https://www.mdpi.com/1420-3049/27/16/5328 |
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