Investigation of the Potential Utility of Single-Bounce Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy in the Analysis of Distilled Liquors and Wines
A new Fourier transform infrared (FTIR) spectroscopic method based on single-bounce attenuated total reflectance (SB-ATR) spectroscopy was developed for the analysis of distilled liquors and wines. For distilled liquors, a partial least-squares (PLS) calibration was developed for alcohol determinati...
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| Veröffentlicht in: | Journal of agricultural and food chemistry 2005-04, Vol.53 (8), p.2803-2809 |
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| container_title | Journal of agricultural and food chemistry |
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| creator | Cocciardi, Robert A Ismail, Ashraf A Sedman, Jacqueline |
| description | A new Fourier transform infrared (FTIR) spectroscopic method based on single-bounce attenuated total reflectance (SB-ATR) spectroscopy was developed for the analysis of distilled liquors and wines. For distilled liquors, a partial least-squares (PLS) calibration was developed for alcohol determination based on the SB-ATR/FTIR spectra of mixtures of ethanol and distilled water. An independent set of 12 different distilled liquor samples was predicted from the PLS calibration, and a standard deviation of the differences for accuracy (SDDa) between actual and predicted values of 0.142% (v/v) was obtained. The potential utility of SB-ATR/FTIR spectroscopy for the analysis of wines was initially evaluated based on a comparison with Fourier transform near-infrared (FT-NIR) spectroscopy and FTIR spectroscopy using a flow-through transmission cell. PLS calibrations for alcohol, total reducing sugars, total acidity and pH were developed using pre-analyzed wine samples (n = 28), and for SB-ATR/FTIR spectroscopy, the SDDa for the leave-one-out cross-validation statistics were of the order of 0.100% (v/v), 0.707 g L-1, 0.189 g L-1 (H2SO4), and 0.230, respectively. Overall, the SB-ATR/FTIR results were better than those obtained using FT-NIR spectroscopy and comparable to those obtained with transmission FTIR spectroscopy. A PLS calibration based on preanalyzed wine samples (n = 72) for the prediction of 11 different components and parameters in wines by SB-ATR/FTIR spectroscopy was subsequently developed and validated using an independent sample set (n = 77). Good coefficients of correlation between the reference and predicted values for the validation set were obtained for most of the components and parameters except citric acid, volatile acids, and total SO2. The results of this study demonstrate the suitability of SB-ATR/FTIR spectroscopy for the routine analysis of distilled liquors and wines. Keywords: Wine; SB-ATR; FTIR; distilled liquors; PLS |
| doi_str_mv | 10.1021/jf048663d |
| format | Article |
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For distilled liquors, a partial least-squares (PLS) calibration was developed for alcohol determination based on the SB-ATR/FTIR spectra of mixtures of ethanol and distilled water. An independent set of 12 different distilled liquor samples was predicted from the PLS calibration, and a standard deviation of the differences for accuracy (SDDa) between actual and predicted values of 0.142% (v/v) was obtained. The potential utility of SB-ATR/FTIR spectroscopy for the analysis of wines was initially evaluated based on a comparison with Fourier transform near-infrared (FT-NIR) spectroscopy and FTIR spectroscopy using a flow-through transmission cell. PLS calibrations for alcohol, total reducing sugars, total acidity and pH were developed using pre-analyzed wine samples (n = 28), and for SB-ATR/FTIR spectroscopy, the SDDa for the leave-one-out cross-validation statistics were of the order of 0.100% (v/v), 0.707 g L-1, 0.189 g L-1 (H2SO4), and 0.230, respectively. Overall, the SB-ATR/FTIR results were better than those obtained using FT-NIR spectroscopy and comparable to those obtained with transmission FTIR spectroscopy. A PLS calibration based on preanalyzed wine samples (n = 72) for the prediction of 11 different components and parameters in wines by SB-ATR/FTIR spectroscopy was subsequently developed and validated using an independent sample set (n = 77). Good coefficients of correlation between the reference and predicted values for the validation set were obtained for most of the components and parameters except citric acid, volatile acids, and total SO2. The results of this study demonstrate the suitability of SB-ATR/FTIR spectroscopy for the routine analysis of distilled liquors and wines. Keywords: Wine; SB-ATR; FTIR; distilled liquors; PLS</description><identifier>ISSN: 0021-8561</identifier><identifier>EISSN: 1520-5118</identifier><identifier>DOI: 10.1021/jf048663d</identifier><identifier>PMID: 15826022</identifier><identifier>CODEN: JAFCAU</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Alcoholic Beverages - analysis ; Biological and medical sciences ; distilled spirits ; Fermented food industries ; food analysis ; food composition ; Food industries ; Fourier transform infrared spectroscopy ; Fundamental and applied biological sciences. Psychology ; reflectance ; single-bounce attenuated total reflectance spectrscopy ; spectroscopy ; Spectroscopy, Fourier Transform Infrared - methods ; Wine - analysis ; wines ; Wines and vinegars</subject><ispartof>Journal of agricultural and food chemistry, 2005-04, Vol.53 (8), p.2803-2809</ispartof><rights>Copyright © 2005 American Chemical Society</rights><rights>2005 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a405t-eb9f5e6b9c484395d4b1e39aa22ad1bbf9ea4f309b89aa896a0a926216503ab53</citedby><cites>FETCH-LOGICAL-a405t-eb9f5e6b9c484395d4b1e39aa22ad1bbf9ea4f309b89aa896a0a926216503ab53</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jf048663d$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jf048663d$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,778,782,2754,27063,27911,27912,56725,56775</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=16705222$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15826022$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Cocciardi, Robert A</creatorcontrib><creatorcontrib>Ismail, Ashraf A</creatorcontrib><creatorcontrib>Sedman, Jacqueline</creatorcontrib><title>Investigation of the Potential Utility of Single-Bounce Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy in the Analysis of Distilled Liquors and Wines</title><title>Journal of agricultural and food chemistry</title><addtitle>J. Agric. Food Chem</addtitle><description>A new Fourier transform infrared (FTIR) spectroscopic method based on single-bounce attenuated total reflectance (SB-ATR) spectroscopy was developed for the analysis of distilled liquors and wines. For distilled liquors, a partial least-squares (PLS) calibration was developed for alcohol determination based on the SB-ATR/FTIR spectra of mixtures of ethanol and distilled water. An independent set of 12 different distilled liquor samples was predicted from the PLS calibration, and a standard deviation of the differences for accuracy (SDDa) between actual and predicted values of 0.142% (v/v) was obtained. The potential utility of SB-ATR/FTIR spectroscopy for the analysis of wines was initially evaluated based on a comparison with Fourier transform near-infrared (FT-NIR) spectroscopy and FTIR spectroscopy using a flow-through transmission cell. PLS calibrations for alcohol, total reducing sugars, total acidity and pH were developed using pre-analyzed wine samples (n = 28), and for SB-ATR/FTIR spectroscopy, the SDDa for the leave-one-out cross-validation statistics were of the order of 0.100% (v/v), 0.707 g L-1, 0.189 g L-1 (H2SO4), and 0.230, respectively. Overall, the SB-ATR/FTIR results were better than those obtained using FT-NIR spectroscopy and comparable to those obtained with transmission FTIR spectroscopy. A PLS calibration based on preanalyzed wine samples (n = 72) for the prediction of 11 different components and parameters in wines by SB-ATR/FTIR spectroscopy was subsequently developed and validated using an independent sample set (n = 77). Good coefficients of correlation between the reference and predicted values for the validation set were obtained for most of the components and parameters except citric acid, volatile acids, and total SO2. The results of this study demonstrate the suitability of SB-ATR/FTIR spectroscopy for the routine analysis of distilled liquors and wines. Keywords: Wine; SB-ATR; FTIR; distilled liquors; PLS</description><subject>Alcoholic Beverages - analysis</subject><subject>Biological and medical sciences</subject><subject>distilled spirits</subject><subject>Fermented food industries</subject><subject>food analysis</subject><subject>food composition</subject><subject>Food industries</subject><subject>Fourier transform infrared spectroscopy</subject><subject>Fundamental and applied biological sciences. Psychology</subject><subject>reflectance</subject><subject>single-bounce attenuated total reflectance spectrscopy</subject><subject>spectroscopy</subject><subject>Spectroscopy, Fourier Transform Infrared - methods</subject><subject>Wine - analysis</subject><subject>wines</subject><subject>Wines and vinegars</subject><issn>0021-8561</issn><issn>1520-5118</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpt0kFv0zAUB_AIgVgZHPgC4AtIHAK2EzvJsSvbKKrEtLbsaL0kdnFx7c52JvqZ-JK4a7VeOEXK--k9-_2dZW8J_kwwJV_WCpc150X_LBsRRnHOCKmfZyOcinnNODnLXoWwxhjXrMIvszPCasoxpaPs79Q-yBD1CqJ2FjmF4i-JblyUNmowaBm10XG3L8y1XRmZX7jBdhKNYyIDRNmjhYtJ3kplZBdhX7xyg9fSo4UHG5TzGzS1yoNPeL5NyLvQue0Oafs4bmzB7IIO-ylfdTqNMUnO9P3gfEBge3SnrQyvsxcKTJBvjt_zbHl1uZh8y2c_rqeT8SyHErOYy7ZRTPK26cq6LBrWly2RRQNAKfSkbVUjoVQFbto6_awbDhgayinhDBfQsuI8-3jou_XufkjbERsdOmkMWOmGIHhVFU3NmwQ_HWCXLhS8VGLr9Qb8ThAs9smIp2SSfXdsOrQb2Z_kMYoEPhwBhA5MWpftdDg5XmFGH11-cGlR8s9THfzvdLCiYmJxMxeTn7ffLwp2J66Tf3_wCpyAlU89l3OKSYEJLtODwKfJ0AWxTtGlOMJ_rvAPoYe9uA</recordid><startdate>20050420</startdate><enddate>20050420</enddate><creator>Cocciardi, Robert A</creator><creator>Ismail, Ashraf A</creator><creator>Sedman, Jacqueline</creator><general>American Chemical Society</general><scope>FBQ</scope><scope>BSCLL</scope><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20050420</creationdate><title>Investigation of the Potential Utility of Single-Bounce Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy in the Analysis of Distilled Liquors and Wines</title><author>Cocciardi, Robert A ; Ismail, Ashraf A ; Sedman, Jacqueline</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a405t-eb9f5e6b9c484395d4b1e39aa22ad1bbf9ea4f309b89aa896a0a926216503ab53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Alcoholic Beverages - analysis</topic><topic>Biological and medical sciences</topic><topic>distilled spirits</topic><topic>Fermented food industries</topic><topic>food analysis</topic><topic>food composition</topic><topic>Food industries</topic><topic>Fourier transform infrared spectroscopy</topic><topic>Fundamental and applied biological sciences. Psychology</topic><topic>reflectance</topic><topic>single-bounce attenuated total reflectance spectrscopy</topic><topic>spectroscopy</topic><topic>Spectroscopy, Fourier Transform Infrared - methods</topic><topic>Wine - analysis</topic><topic>wines</topic><topic>Wines and vinegars</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Cocciardi, Robert A</creatorcontrib><creatorcontrib>Ismail, Ashraf A</creatorcontrib><creatorcontrib>Sedman, Jacqueline</creatorcontrib><collection>AGRIS</collection><collection>Istex</collection><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of agricultural and food chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Cocciardi, Robert A</au><au>Ismail, Ashraf A</au><au>Sedman, Jacqueline</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Investigation of the Potential Utility of Single-Bounce Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy in the Analysis of Distilled Liquors and Wines</atitle><jtitle>Journal of agricultural and food chemistry</jtitle><addtitle>J. Agric. Food Chem</addtitle><date>2005-04-20</date><risdate>2005</risdate><volume>53</volume><issue>8</issue><spage>2803</spage><epage>2809</epage><pages>2803-2809</pages><issn>0021-8561</issn><eissn>1520-5118</eissn><coden>JAFCAU</coden><abstract>A new Fourier transform infrared (FTIR) spectroscopic method based on single-bounce attenuated total reflectance (SB-ATR) spectroscopy was developed for the analysis of distilled liquors and wines. For distilled liquors, a partial least-squares (PLS) calibration was developed for alcohol determination based on the SB-ATR/FTIR spectra of mixtures of ethanol and distilled water. An independent set of 12 different distilled liquor samples was predicted from the PLS calibration, and a standard deviation of the differences for accuracy (SDDa) between actual and predicted values of 0.142% (v/v) was obtained. The potential utility of SB-ATR/FTIR spectroscopy for the analysis of wines was initially evaluated based on a comparison with Fourier transform near-infrared (FT-NIR) spectroscopy and FTIR spectroscopy using a flow-through transmission cell. PLS calibrations for alcohol, total reducing sugars, total acidity and pH were developed using pre-analyzed wine samples (n = 28), and for SB-ATR/FTIR spectroscopy, the SDDa for the leave-one-out cross-validation statistics were of the order of 0.100% (v/v), 0.707 g L-1, 0.189 g L-1 (H2SO4), and 0.230, respectively. Overall, the SB-ATR/FTIR results were better than those obtained using FT-NIR spectroscopy and comparable to those obtained with transmission FTIR spectroscopy. A PLS calibration based on preanalyzed wine samples (n = 72) for the prediction of 11 different components and parameters in wines by SB-ATR/FTIR spectroscopy was subsequently developed and validated using an independent sample set (n = 77). Good coefficients of correlation between the reference and predicted values for the validation set were obtained for most of the components and parameters except citric acid, volatile acids, and total SO2. The results of this study demonstrate the suitability of SB-ATR/FTIR spectroscopy for the routine analysis of distilled liquors and wines. Keywords: Wine; SB-ATR; FTIR; distilled liquors; PLS</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>15826022</pmid><doi>10.1021/jf048663d</doi><tpages>7</tpages></addata></record> |
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| identifier | ISSN: 0021-8561 |
| ispartof | Journal of agricultural and food chemistry, 2005-04, Vol.53 (8), p.2803-2809 |
| issn | 0021-8561 1520-5118 |
| language | eng |
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| source | MEDLINE; ACS Publications |
| subjects | Alcoholic Beverages - analysis Biological and medical sciences distilled spirits Fermented food industries food analysis food composition Food industries Fourier transform infrared spectroscopy Fundamental and applied biological sciences. Psychology reflectance single-bounce attenuated total reflectance spectrscopy spectroscopy Spectroscopy, Fourier Transform Infrared - methods Wine - analysis wines Wines and vinegars |
| title | Investigation of the Potential Utility of Single-Bounce Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy in the Analysis of Distilled Liquors and Wines |
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