Classification of jet fuels by fuzzy rule-building expert systems applied to three-way data by fast gas chromatography—fast scanning quadrupole ion trap mass spectrometry

Sun, Xiaobo; Zimmermann, Carolyn M.; Jackson, Glen P.; Bunker, Christopher E.; Harrington, Peter de B.

doi:10.1016/j.talanta.2010.05.063

Cited by 19 publications

(15 citation statements)

References 46 publications

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“…In addition, this method is more rigorous and assesses the performance to generalize to new samples, which is most typically encountered in practical applications. Prior to classification the principal component transform (PCT) [34], which is a form of lossless compression, was applied to the data to increase the speed for FuRES and PLS-DA. For each bootstrap, the principal components were constructed from the calibration data, and then the prediction data were projected onto those same components.…”

Section: Validationmentioning

confidence: 99%

Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa)

et al. 2015

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Flow injection mass spectrometry and proton nuclear magnetic resonance spectrometry, two metabolic fingerprinting methods, and DNA sequencing were used to identify and authenticate Actaea species. Initially, samples of Actaea racemosa from a single source were distinguished from other Actaea species based on principal component analysis and soft independent modeling of class analogies of flow injection mass spectrometry and proton nuclear magnetic resonance spectrometry metabolic fingerprints. The chemometric results for flow injection mass spectrometry and proton nuclear magnetic resonance spectrometry agreed well and showed similar agreement throughout the study. DNA sequencing using DNA sequence data from two independent gene regions confirmed the metabolic fingerprinting results. Differences were observed between A. racemosa samples from four different sources, although the variance within species was still significantly less than the variance between species. A model based on the combined A. racemosa samples from the four sources consistently permitted distinction between species. Additionally, the combined A. racemosa samples were distinguishable from commercial root samples and from commercial supplements in tablet, capsule, or liquid form. DNA sequencing verified the lack of authenticity of the commercial roots but was unsuccessful in characterizing many of the supplements due to the lack of available DNA.

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Section: Validationmentioning

confidence: 99%

Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa)

et al. 2015

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“…Chemometrics has shown superb utility in obtaining information from complex data sets. It is especially useful in the differentiation and classification of samples that give complicated chromatographic and spectral fingerprints, which is usually an overwhelming task to distinguish by visual examination. , Of the chemometric pattern recognition techniques, the fuzzy rule-building expert system (FuRES) has shown utility and robustness in differentiation and classification of samples for many applications. − Because the differences among ginseng samples cultivated in different geographical locations are smaller with respect to the chemical profiles as compared with those among different species of Panax genus, classification and prediction of ginseng sample types from the same species from different origins presents a formidable problem. , To date, only one report has been published focusing on the differentiation of P. quinquefolius L samples grown in the United States and China .…”

mentioning

confidence: 99%

“…Using HPLC–MS as the two-way data collection method to obtain the chromatographic and spectral fingerprints of each sample, FuRES was used to predict cultivation locations of these two classes of ginseng samples. Data preprocessing techniques such as baseline correction and retention time (RT) alignment were necessary because baseline and RT shift affected the classification accuracy …”

mentioning

confidence: 99%

Classification of Cultivation Locations of Panax quinquefolius L Samples using High Performance Liquid Chromatography–Electrospray Ionization Mass Spectrometry and Chemometric Analysis

et al. 2012

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Panax quinquefolius L (P. quinquefolius L) samples grown in the United States and China were analyzed with high performance liquid chromatography–mass spectrometry (HPLC–MS). Prior to classification, the two-way data sets were subjected to pretreatment including baseline correction and retention time (RT) alignment. Principal component analysis (PCA) and projected difference resolution (PDR) metrics were used to evaluate the data quality and the pretreatment effects. A fuzzy rule-building expert system (FuRES) classifier was used to classify the P. quinquefolius L samples grown in the United States and China with the optimized partial least-squares (o-PLS) classifier as the positively biased control method. A classification rate as high as 98 ± 3% with FuRES was obtained after baseline correction and RT alignment, which is equivalent to the result obtained by using the positively biased o-PLS control method (98 ± 3%). RT alignment improved the classification rates for both FuRES and o-PLS classifiers (18% improvement for the FuRES classification rate and 10% improvement for the o-PLS classification rate with baseline correction). From the rule obtained to classify the P. quinquefolius L samples grown in the United States and China, peaks were identified that can be prospective biomarkers for differentiating samples from different growth regions. HPLC–MS with chemometric analysis has the potential to be used as an authentication method for P. quinquefolius L grown in China and the United States.

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“…46 FuRES has been compared with more traditional classication methods in a variety of different analytical applications. [47][48][49][50][51][52][53][54][55] Because FuRES is a supervised classier, the results were validated using leave-one-out cross-validation. Several approaches were used for validation.…”

Section: Discussionmentioning

confidence: 99%

Amino acid composition of human scalp hair as a biometric classifier and investigative lead

2015

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Classification of jet fuels by fuzzy rule-building expert systems applied to three-way data by fast gas chromatography—fast scanning quadrupole ion trap mass spectrometry

Cited by 19 publications

References 46 publications

Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa)

Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa)

Classification of Cultivation Locations of Panax quinquefolius L Samples using High Performance Liquid Chromatography–Electrospray Ionization Mass Spectrometry and Chemometric Analysis

Amino acid composition of human scalp hair as a biometric classifier and investigative lead

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