title: DIFFERENTIATION OFAURANTII FRUCTUS IMMATURUSANDFRUCTUS PONICIRI TRIFOLIATAE IMMATURUSBY FLOW-INJECTION WITH ULTRAVIOLET SPECTROSCOPIC DETECTION AND PROTON NUCLEAR MAGNETIC RESONANCE USING PARTIAL LEAST-SQUARES DISCRIMINANT ANALYSIS.
abstract: Two simple fingerprinting methods, flow-injection coupled to ultraviolet spectroscopy and proton nuclear magnetic resonance, were used for discriminating betweenAurantii fructus immaturusandFructus poniciri trifoliatae immaturus. Both methods were combined with partial least-squares discriminant analysis. In the flow-injection method, four data representations were evaluated: total ultraviolet absorbance chromatograms, averaged ultraviolet spectra, absorbance at 193, 205, 225, and 283 nm, and absorbance at 225 and 283 nm. Prediction rates of 100% were achieved for all data representations by partial least-squares discriminant analysis using leave-one-sample-out cross-validation. The prediction rate for the proton nuclear magnetic resonance data by partial least-squares discriminant analysis with leave-one-sample-out cross-validation was also 100%. A new validation set of data was collected by flow-injection with ultraviolet spectroscopic detection two weeks later and predicted by partial least-squares discriminant analysis models constructed by the initial data representations with no parameter changes. The classification rates were 95% with the total ultraviolet absorbance chromatograms datasets and 100% with the other three datasets. Flow-injection with ultraviolet detection and proton nuclear magnetic resonance are simple, high throughput, and low-cost methods for discrimination studies.
authors.affiliation: Food Composition and Methods Development Lab, Beltsville Human Nutrition Research Center, Agricultural Research Service, United States Department of Agriculture, Beltsville, Maryland, 20705-2350, United States.; Center for Intelligent Chemical Instrumentation, Clippinger Laboratories, Department of Chemistry and Biochemistry, Ohio University, Athens, Ohio, 45701-2979, United States.
authors.forename: Mengliang
authors.initials: M
authors.lastname: Zhang
authors.affiliation: Food Composition and Methods Development Lab, Beltsville Human Nutrition Research Center, Agricultural Research Service, United States Department of Agriculture, Beltsville, Maryland, 20705-2350, United States.
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhao
authors.affiliation: Center for Intelligent Chemical Instrumentation, Clippinger Laboratories, Department of Chemistry and Biochemistry, Ohio University, Athens, Ohio, 45701-2979, United States.
authors.forename: Peter de B
authors.initials: PB
authors.lastname: Harrington
authors.affiliation: Food Composition and Methods Development Lab, Beltsville Human Nutrition Research Center, Agricultural Research Service, United States Department of Agriculture, Beltsville, Maryland, 20705-2350, United States.
authors.forename: Pei
authors.initials: P
authors.lastname: Chen
keywords: Aurantii fructus immaturus; Fructus poniciri trifoliatae immaturus; flow-injection with ultraviolet spectroscopic detection; nutraceutical; partial least-squares discriminant analysis; proton nuclear magnetic resonance