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Authentication of organically and conventionally grown basils by gas chromatography/mass spectrometry chemical profiles.
Anal Chem. 2013 Mar 05; 85(5):2945-53.AC

Abstract

Basil plants cultivated by organic and conventional farming practices were accurately classified by pattern recognition of gas chromatography/mass spectrometry (GC/MS) data. A novel extraction procedure was devised to extract characteristic compounds from ground basil powders. Two in-house fuzzy classifiers, i.e., the fuzzy rule-building expert system (FuRES) and the fuzzy optimal associative memory (FOAM) for the first time, were used to build classification models. Two crisp classifiers, i.e., soft independent modeling by class analogy (SIMCA) and the partial least-squares discriminant analysis (PLS-DA), were used as control methods. Prior to data processing, baseline correction and retention time alignment were performed. Classifiers were built with the two-way data sets, the total ion chromatogram representation of data sets, and the total mass spectrum representation of data sets, separately. Bootstrapped Latin partition (BLP) was used as an unbiased evaluation of the classifiers. By using two-way data sets, average classification rates with FuRES, FOAM, SIMCA, and PLS-DA were 100 ± 0%, 94.4 ± 0.4%, 93.3 ± 0.4%, and 100 ± 0%, respectively, for 100 independent evaluations. The established classifiers were used to classify a new validation set collected 2.5 months later with no parametric changes except that the training set and validation set were individually mean-centered. For the new two-way validation set, classification rates with FuRES, FOAM, SIMCA, and PLS-DA were 100%, 93%, 97%, and 100%, respectively. Thereby, the GC/MS analysis was demonstrated as a viable approach for organic basil authentication. It is the first time that a FOAM has been applied to classification. A novel baseline correction method was used also for the first time. The FuRES and the FOAM are demonstrated as powerful tools for modeling and classifying GC/MS data of complex samples, and the data pretreatments are demonstrated to be useful to improve the performance of classifiers.

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Authors+Show Affiliations

Wang Z
Center for Intelligent Chemical Instrumentation, Clippinger Laboratories, Department of Chemistry and Biochemistry, Ohio University, Athens, Ohio 45701-2979, United States.
Chen P
No affiliation info available
Yu L
No affiliation info available
Harrington Pde B
No affiliation info available

MeSH

Gas Chromatography-Mass SpectrometryModels, TheoreticalOcimum basilicumOrganic AgricultureQuality Control

Pub Type(s)

Journal Article
Research Support, N.I.H., Extramural
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

Language

eng

PubMed ID

23398171

Citation

Wang, Zhengfang, et al. "Authentication of Organically and Conventionally Grown Basils By Gas Chromatography/mass Spectrometry Chemical Profiles." Analytical Chemistry, vol. 85, no. 5, 2013, pp. 2945-53.
Wang Z, Chen P, Yu L, et al. Authentication of organically and conventionally grown basils by gas chromatography/mass spectrometry chemical profiles. Anal Chem. 2013;85(5):2945-53.
Wang, Z., Chen, P., Yu, L., & Harrington, P. d. e. . B. (2013). Authentication of organically and conventionally grown basils by gas chromatography/mass spectrometry chemical profiles. Analytical Chemistry, 85(5), 2945-53. https://doi.org/10.1021/ac303445v
Wang Z, et al. Authentication of Organically and Conventionally Grown Basils By Gas Chromatography/mass Spectrometry Chemical Profiles. Anal Chem. 2013 Mar 5;85(5):2945-53. PubMed PMID: 23398171.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Authentication of organically and conventionally grown basils by gas chromatography/mass spectrometry chemical profiles. AU - Wang,Zhengfang, AU - Chen,Pei, AU - Yu,Liangli, AU - Harrington,Peter de B, Y1 - 2013/02/22/ PY - 2013/2/13/entrez PY - 2013/2/13/pubmed PY - 2013/11/20/medline SP - 2945 EP - 53 JF - Analytical chemistry JO - Anal Chem VL - 85 IS - 5 N2 - Basil plants cultivated by organic and conventional farming practices were accurately classified by pattern recognition of gas chromatography/mass spectrometry (GC/MS) data. A novel extraction procedure was devised to extract characteristic compounds from ground basil powders. Two in-house fuzzy classifiers, i.e., the fuzzy rule-building expert system (FuRES) and the fuzzy optimal associative memory (FOAM) for the first time, were used to build classification models. Two crisp classifiers, i.e., soft independent modeling by class analogy (SIMCA) and the partial least-squares discriminant analysis (PLS-DA), were used as control methods. Prior to data processing, baseline correction and retention time alignment were performed. Classifiers were built with the two-way data sets, the total ion chromatogram representation of data sets, and the total mass spectrum representation of data sets, separately. Bootstrapped Latin partition (BLP) was used as an unbiased evaluation of the classifiers. By using two-way data sets, average classification rates with FuRES, FOAM, SIMCA, and PLS-DA were 100 ± 0%, 94.4 ± 0.4%, 93.3 ± 0.4%, and 100 ± 0%, respectively, for 100 independent evaluations. The established classifiers were used to classify a new validation set collected 2.5 months later with no parametric changes except that the training set and validation set were individually mean-centered. For the new two-way validation set, classification rates with FuRES, FOAM, SIMCA, and PLS-DA were 100%, 93%, 97%, and 100%, respectively. Thereby, the GC/MS analysis was demonstrated as a viable approach for organic basil authentication. It is the first time that a FOAM has been applied to classification. A novel baseline correction method was used also for the first time. The FuRES and the FOAM are demonstrated as powerful tools for modeling and classifying GC/MS data of complex samples, and the data pretreatments are demonstrated to be useful to improve the performance of classifiers. SN - 1520-6882 UR - https://www.unboundmedicine.com/medline/citation/23398171/Authentication_of_organically_and_conventionally_grown_basils_by_gas_chromatography/mass_spectrometry_chemical_profiles_ L2 - https://doi.org/10.1021/ac303445v DB - PRIME DP - Unbound Medicine ER -