Selective trace analysis of chloroacetamide herbicides in food samples using dummy molecularly imprinted solid phase extraction based on chemometrics and quantum chemistry
[Display omitted] ► Hyperchem was used to simulate chloroacetamide herbicides and their metabolites. ► Clustering analysis was conducted to analyze the structural data. ► Metolachlor deschloro was selected as the dummy template to synthesize DMIPs. ► The elution order of herbicides on DMIPs was pred...
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| Veröffentlicht in: | Analytica chimica acta 2012-06, Vol.729, p.36-44 |
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| creator | Zhang, Lei Han, Fang Hu, Yanyun Zheng, Ping Sheng, Xuan Sun, Hao Song, Wei Lv, Yaning |
| description | [Display omitted]
► Hyperchem was used to simulate chloroacetamide herbicides and their metabolites. ► Clustering analysis was conducted to analyze the structural data. ► Metolachlor deschloro was selected as the dummy template to synthesize DMIPs. ► The elution order of herbicides on DMIPs was predicted using clustering analysis. ► Compared with other SPE columns, the matrix effect was decreased using DMISPE.
A methodology based on chemometrics and quantum chemistry was proposed to design and synthesize dummy molecularly imprinted polymers (DMIPs) capable of extracting chloroacetamide herbicides from food samples. Molecular modeling approach in conjunction with clustering analysis was used to predict the most suitable dummy template. Metolachlor deschloro was selected as the template to synthesize DMIPs, which were used as the solid phase extraction (SPE) materials. The selective adsorption of DMIPs was evaluated by high performance liquid chromatography (HPLC). The retention property of six chloroacetamide herbicides on DMIPs was also predicted using clustering analysis. The optimum loading, washing and eluting conditions for dummy molecularly imprinted solid phase extraction (DMISPE) were established to obtain high selectivity and sensitivity. Water, dichloromethane and methanol were chosen as loading, washing and elution solvent, respectively. Under optimized DMISPE conditions, recoveries of analytes were in the range of 83.4–106.7% with satisfactory precision (RSD% lower than 13%). Compared with other commercial SPE columns, DMISPE exhibited selective binding properties for chloroacetamide herbicides and the matrix effect was significantly decreased. |
| doi_str_mv | 10.1016/j.aca.2012.04.008 |
| format | Article |
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► Hyperchem was used to simulate chloroacetamide herbicides and their metabolites. ► Clustering analysis was conducted to analyze the structural data. ► Metolachlor deschloro was selected as the dummy template to synthesize DMIPs. ► The elution order of herbicides on DMIPs was predicted using clustering analysis. ► Compared with other SPE columns, the matrix effect was decreased using DMISPE.
A methodology based on chemometrics and quantum chemistry was proposed to design and synthesize dummy molecularly imprinted polymers (DMIPs) capable of extracting chloroacetamide herbicides from food samples. Molecular modeling approach in conjunction with clustering analysis was used to predict the most suitable dummy template. Metolachlor deschloro was selected as the template to synthesize DMIPs, which were used as the solid phase extraction (SPE) materials. The selective adsorption of DMIPs was evaluated by high performance liquid chromatography (HPLC). The retention property of six chloroacetamide herbicides on DMIPs was also predicted using clustering analysis. The optimum loading, washing and eluting conditions for dummy molecularly imprinted solid phase extraction (DMISPE) were established to obtain high selectivity and sensitivity. Water, dichloromethane and methanol were chosen as loading, washing and elution solvent, respectively. Under optimized DMISPE conditions, recoveries of analytes were in the range of 83.4–106.7% with satisfactory precision (RSD% lower than 13%). Compared with other commercial SPE columns, DMISPE exhibited selective binding properties for chloroacetamide herbicides and the matrix effect was significantly decreased.</description><identifier>ISSN: 0003-2670</identifier><identifier>EISSN: 1873-4324</identifier><identifier>DOI: 10.1016/j.aca.2012.04.008</identifier><identifier>PMID: 22595431</identifier><identifier>CODEN: ACACAM</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Acetamides - analysis ; Acetamides - chemistry ; Adsorption ; Analytical chemistry ; Chemistry ; Chemometrics ; Chloroacetamide herbicides ; Chromatographic methods and physical methods associated with chromatography ; Chromatography, High Pressure Liquid ; Cluster Analysis ; Clustering ; Clustering analysis ; Dummies ; Dummy molecularly imprinted solid phase extraction ; Dummy template ; Exact sciences and technology ; Extraction ; Food Contamination - analysis ; Herbicides ; Herbicides - analysis ; Mathematical models ; Methacrylates - chemistry ; Molecular Imprinting - methods ; Molecule modeling ; Other chromatographic methods ; Polymers - chemistry ; Quantum chemistry ; Solid Phase Extraction - methods ; Solid phases ; Solvents - chemistry</subject><ispartof>Analytica chimica acta, 2012-06, Vol.729, p.36-44</ispartof><rights>2012 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><rights>Copyright © 2012 Elsevier B.V. All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c416t-d4b4adae9ac4a0f0b5fec6c3e841da250f1b42431173dca2531c2a6ae8a2abec3</citedby><cites>FETCH-LOGICAL-c416t-d4b4adae9ac4a0f0b5fec6c3e841da250f1b42431173dca2531c2a6ae8a2abec3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0003267012005351$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=25888109$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22595431$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhang, Lei</creatorcontrib><creatorcontrib>Han, Fang</creatorcontrib><creatorcontrib>Hu, Yanyun</creatorcontrib><creatorcontrib>Zheng, Ping</creatorcontrib><creatorcontrib>Sheng, Xuan</creatorcontrib><creatorcontrib>Sun, Hao</creatorcontrib><creatorcontrib>Song, Wei</creatorcontrib><creatorcontrib>Lv, Yaning</creatorcontrib><title>Selective trace analysis of chloroacetamide herbicides in food samples using dummy molecularly imprinted solid phase extraction based on chemometrics and quantum chemistry</title><title>Analytica chimica acta</title><addtitle>Anal Chim Acta</addtitle><description>[Display omitted]
► Hyperchem was used to simulate chloroacetamide herbicides and their metabolites. ► Clustering analysis was conducted to analyze the structural data. ► Metolachlor deschloro was selected as the dummy template to synthesize DMIPs. ► The elution order of herbicides on DMIPs was predicted using clustering analysis. ► Compared with other SPE columns, the matrix effect was decreased using DMISPE.
A methodology based on chemometrics and quantum chemistry was proposed to design and synthesize dummy molecularly imprinted polymers (DMIPs) capable of extracting chloroacetamide herbicides from food samples. Molecular modeling approach in conjunction with clustering analysis was used to predict the most suitable dummy template. Metolachlor deschloro was selected as the template to synthesize DMIPs, which were used as the solid phase extraction (SPE) materials. The selective adsorption of DMIPs was evaluated by high performance liquid chromatography (HPLC). The retention property of six chloroacetamide herbicides on DMIPs was also predicted using clustering analysis. The optimum loading, washing and eluting conditions for dummy molecularly imprinted solid phase extraction (DMISPE) were established to obtain high selectivity and sensitivity. Water, dichloromethane and methanol were chosen as loading, washing and elution solvent, respectively. Under optimized DMISPE conditions, recoveries of analytes were in the range of 83.4–106.7% with satisfactory precision (RSD% lower than 13%). Compared with other commercial SPE columns, DMISPE exhibited selective binding properties for chloroacetamide herbicides and the matrix effect was significantly decreased.</description><subject>Acetamides - analysis</subject><subject>Acetamides - chemistry</subject><subject>Adsorption</subject><subject>Analytical chemistry</subject><subject>Chemistry</subject><subject>Chemometrics</subject><subject>Chloroacetamide herbicides</subject><subject>Chromatographic methods and physical methods associated with chromatography</subject><subject>Chromatography, High Pressure Liquid</subject><subject>Cluster Analysis</subject><subject>Clustering</subject><subject>Clustering analysis</subject><subject>Dummies</subject><subject>Dummy molecularly imprinted solid phase extraction</subject><subject>Dummy template</subject><subject>Exact sciences and technology</subject><subject>Extraction</subject><subject>Food Contamination - analysis</subject><subject>Herbicides</subject><subject>Herbicides - analysis</subject><subject>Mathematical models</subject><subject>Methacrylates - chemistry</subject><subject>Molecular Imprinting - methods</subject><subject>Molecule modeling</subject><subject>Other chromatographic methods</subject><subject>Polymers - chemistry</subject><subject>Quantum chemistry</subject><subject>Solid Phase Extraction - methods</subject><subject>Solid phases</subject><subject>Solvents - chemistry</subject><issn>0003-2670</issn><issn>1873-4324</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqNkc2O0zAQxy0EYsvCA3BBviBxSbEdJ03FCa1YQFqJA3C2JvaEurLjrp2sNs_ESzLdFrghTp4Z_-bzz9hLKdZSyPbtfg0W1kpItRZ6LUT3iK1kt6krXSv9mK2EEHWl2o24YM9K2ZOrpNBP2YVSzbbRtVyxn18xoJ38HfIpg0UOI4Sl-MLTwO0upJwoOkH0DvkOc-8tWYX7kQ8pOV4gHgL5c_HjD-7mGBceE5WcA-SwcB8P2Y8TEpmCd_ywg4Ic74_NJp9G3pPvOBl2hzFFnLK3haZw_HaGcZrjw4cvU16esycDhIIvzu8l-3794dvVp-rmy8fPV-9vKqtlO1VO9xoc4BasBjGIvhnQtrbGTksHqhGD7LWi7eWmdpYCtbQKWsAOFPRo60v25lT3kNPtjGUy1N9iCDBimouRou6UVk3b_AcqG7FtlZaEyhNqcyol42DoMhHyQtCRa83ekJzmKKcR2pCclPPqXH7uI7o_Gb_1I-D1GYBiIQwZRuvLX67puk6KLXHvThzS3e48ZlOsx9Gi85nkNy75f4zxC9mFwmQ</recordid><startdate>20120604</startdate><enddate>20120604</enddate><creator>Zhang, Lei</creator><creator>Han, Fang</creator><creator>Hu, Yanyun</creator><creator>Zheng, Ping</creator><creator>Sheng, Xuan</creator><creator>Sun, Hao</creator><creator>Song, Wei</creator><creator>Lv, Yaning</creator><general>Elsevier B.V</general><general>Elsevier</general><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><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20120604</creationdate><title>Selective trace analysis of chloroacetamide herbicides in food samples using dummy molecularly imprinted solid phase extraction based on chemometrics and quantum chemistry</title><author>Zhang, Lei ; Han, Fang ; Hu, Yanyun ; Zheng, Ping ; Sheng, Xuan ; Sun, Hao ; Song, Wei ; Lv, Yaning</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c416t-d4b4adae9ac4a0f0b5fec6c3e841da250f1b42431173dca2531c2a6ae8a2abec3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Acetamides - analysis</topic><topic>Acetamides - chemistry</topic><topic>Adsorption</topic><topic>Analytical chemistry</topic><topic>Chemistry</topic><topic>Chemometrics</topic><topic>Chloroacetamide herbicides</topic><topic>Chromatographic methods and physical methods associated with chromatography</topic><topic>Chromatography, High Pressure Liquid</topic><topic>Cluster Analysis</topic><topic>Clustering</topic><topic>Clustering analysis</topic><topic>Dummies</topic><topic>Dummy molecularly imprinted solid phase extraction</topic><topic>Dummy template</topic><topic>Exact sciences and technology</topic><topic>Extraction</topic><topic>Food Contamination - analysis</topic><topic>Herbicides</topic><topic>Herbicides - analysis</topic><topic>Mathematical models</topic><topic>Methacrylates - chemistry</topic><topic>Molecular Imprinting - methods</topic><topic>Molecule modeling</topic><topic>Other chromatographic methods</topic><topic>Polymers - chemistry</topic><topic>Quantum chemistry</topic><topic>Solid Phase Extraction - methods</topic><topic>Solid phases</topic><topic>Solvents - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhang, Lei</creatorcontrib><creatorcontrib>Han, Fang</creatorcontrib><creatorcontrib>Hu, Yanyun</creatorcontrib><creatorcontrib>Zheng, Ping</creatorcontrib><creatorcontrib>Sheng, Xuan</creatorcontrib><creatorcontrib>Sun, Hao</creatorcontrib><creatorcontrib>Song, Wei</creatorcontrib><creatorcontrib>Lv, Yaning</creatorcontrib><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><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Analytica chimica acta</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Lei</au><au>Han, Fang</au><au>Hu, Yanyun</au><au>Zheng, Ping</au><au>Sheng, Xuan</au><au>Sun, Hao</au><au>Song, Wei</au><au>Lv, Yaning</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Selective trace analysis of chloroacetamide herbicides in food samples using dummy molecularly imprinted solid phase extraction based on chemometrics and quantum chemistry</atitle><jtitle>Analytica chimica acta</jtitle><addtitle>Anal Chim Acta</addtitle><date>2012-06-04</date><risdate>2012</risdate><volume>729</volume><spage>36</spage><epage>44</epage><pages>36-44</pages><issn>0003-2670</issn><eissn>1873-4324</eissn><coden>ACACAM</coden><abstract>[Display omitted]
► Hyperchem was used to simulate chloroacetamide herbicides and their metabolites. ► Clustering analysis was conducted to analyze the structural data. ► Metolachlor deschloro was selected as the dummy template to synthesize DMIPs. ► The elution order of herbicides on DMIPs was predicted using clustering analysis. ► Compared with other SPE columns, the matrix effect was decreased using DMISPE.
A methodology based on chemometrics and quantum chemistry was proposed to design and synthesize dummy molecularly imprinted polymers (DMIPs) capable of extracting chloroacetamide herbicides from food samples. Molecular modeling approach in conjunction with clustering analysis was used to predict the most suitable dummy template. Metolachlor deschloro was selected as the template to synthesize DMIPs, which were used as the solid phase extraction (SPE) materials. The selective adsorption of DMIPs was evaluated by high performance liquid chromatography (HPLC). The retention property of six chloroacetamide herbicides on DMIPs was also predicted using clustering analysis. The optimum loading, washing and eluting conditions for dummy molecularly imprinted solid phase extraction (DMISPE) were established to obtain high selectivity and sensitivity. Water, dichloromethane and methanol were chosen as loading, washing and elution solvent, respectively. Under optimized DMISPE conditions, recoveries of analytes were in the range of 83.4–106.7% with satisfactory precision (RSD% lower than 13%). Compared with other commercial SPE columns, DMISPE exhibited selective binding properties for chloroacetamide herbicides and the matrix effect was significantly decreased.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><pmid>22595431</pmid><doi>10.1016/j.aca.2012.04.008</doi><tpages>9</tpages></addata></record> |
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| subjects | Acetamides - analysis Acetamides - chemistry Adsorption Analytical chemistry Chemistry Chemometrics Chloroacetamide herbicides Chromatographic methods and physical methods associated with chromatography Chromatography, High Pressure Liquid Cluster Analysis Clustering Clustering analysis Dummies Dummy molecularly imprinted solid phase extraction Dummy template Exact sciences and technology Extraction Food Contamination - analysis Herbicides Herbicides - analysis Mathematical models Methacrylates - chemistry Molecular Imprinting - methods Molecule modeling Other chromatographic methods Polymers - chemistry Quantum chemistry Solid Phase Extraction - methods Solid phases Solvents - chemistry |
| title | Selective trace analysis of chloroacetamide herbicides in food samples using dummy molecularly imprinted solid phase extraction based on chemometrics and quantum chemistry |
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