Ignitable liquid identification using gas chromatography/mass spectrometry data by projected difference resolution mapping and fuzzy rule-building expert system classification

Lu, Weiying; Rankin, J.Graham; Bondra, Alexandria; Trader, Carolyn; Heeren, Amanda; Harrington, Peter de B.

doi:10.1016/j.forsciint.2012.03.003

Cited by 26 publications

(11 citation statements)

References 17 publications

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“…20, 21 This approach allows a generalized prediction error to be obtained that does not depend on the selection of the prediction error. In no aspect of the data preprocessing or model-building were the prediction objects used for adjusting or optimizing any parameters.…”

Section: Introductionmentioning

confidence: 99%

Authentication of Organically and Conventionally Grown Basils by Gas Chromatography/Mass Spectrometry Chemical Profiles

Wang

Chen

et al. 2013

Anal. Chem.

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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%, 83%, 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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Section: Introductionmentioning

confidence: 99%

Authentication of Organically and Conventionally Grown Basils by Gas Chromatography/Mass Spectrometry Chemical Profiles

Wang

Chen

et al. 2013

Anal. Chem.

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“…En 2009 et 2012, Harrington et al ont publié trois travaux sur la différenciation entre produits inflammables et l'association des traces de produits inflammables à la classe définie par l'ASTM E1618. Dans ces travaux, les auteurs ont utilisé différentes méthodes analytiques et chimiométrique (Lu et al, 2012(Lu et al, , 2009. (Stauffer et al, 2008).…”

Section: Revue De La Littératureunclassified

Evaluation of an untargeted chemometric approach for the source inference of ignitable liquids in forensic science

Figueiredo

Cordella

Bouveresse

et al. 2019

Forensic Science International

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“…In contrast to the manual pattern matching suggested in ASTM E1618-11 [the NAS report (1) cautioned against subjective pattern-matching techniques], various chemometric approaches are reliable for classification and discrimination of ignitable liquids (51)(52)(53)(54)(55). In a totally different and perhaps simpler approach, Sigman's group (56)(57)(58)(59) has shown that a summed mass spectrum approach-essentially averaging mass spectra across an entire GC chromatogram and ignoring the chromatographic information-can effectively classify ignitable liquids according to the widely accepted ASTM classification scheme.…”

Section: Real-time Drug Monitoring and Ambient Sampling Are Not New Imentioning

confidence: 99%

Forensic Mass Spectrometry

Hoffmann¹,

Jackson

2015

Annual Rev. Anal. Chem.

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Developments in forensic mass spectrometry tend to follow, rather than lead, the developments in other disciplines. Examples of techniques having forensic potential born independently of forensic applications include ambient ionization, imaging mass spectrometry, isotope ratio mass spectrometry, portable mass spectrometers, and hyphenated chromatography-mass spectrometry instruments, to name a few. Forensic science has the potential to benefit enormously from developments that are funded by other means, if only the infrastructure and personnel existed to adopt, validate, and implement the new technologies into casework. Perhaps one unique area in which forensic science is at the cutting edge is in the area of chemometrics and the determination of likelihood ratios for the evaluation of the weight of evidence. Such statistical techniques have been developed most extensively for ignitable-liquid residue analyses and isotope ratio analysis. This review attempts to capture the trends, motivating forces, and likely impact of developing areas of forensic mass spectrometry, with the caveat that none of this research is likely to have any real impact in the forensic community unless: (a) The instruments developed are turned into robust black boxes with red and green lights for positives and negatives, respectively, or (b) there are PhD graduates in the workforce who can help adopt these sophisticated techniques.

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Ignitable liquid identification using gas chromatography/mass spectrometry data by projected difference resolution mapping and fuzzy rule-building expert system classification

Cited by 26 publications

References 17 publications

Authentication of Organically and Conventionally Grown Basils by Gas Chromatography/Mass Spectrometry Chemical Profiles

Authentication of Organically and Conventionally Grown Basils by Gas Chromatography/Mass Spectrometry Chemical Profiles

Evaluation of an untargeted chemometric approach for the source inference of ignitable liquids in forensic science

Forensic Mass Spectrometry

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