Suspect screening of large numbers of emerging contaminants in environmental waters using artificial neural networks for chromatographic retention time prediction and high resolution mass spectrometry data analysis

Science of the Total Environment

Volumn 538, Issue , 2015, Pages 934-941

  Bade, Richard ^a   Bijlsma, Lubertus ^a   Miller, Thomas H ^b   Barron, Leon P ^b   Sancho, Juan Vicente ^a   Hernández, Felix ^a  

^a UNIVERSITAT JAUME I   (Spain)

^b KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

Artificial neural networks; Retention time prediction; Screening of emerging contaminants; Time of flight high resolution mass spectrometry

Indexed keywords

BACKPROPAGATION; DRUG PRODUCTS; FORECASTING; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; METABOLITES; METADATA; MULTILAYER NEURAL NETWORKS; NEURAL NETWORKS; SCREENING; SURFACE WATERS;

CHROMATOGRAPHIC RETENTION TIME; EMERGING CONTAMINANT; ENVIRONMENTAL SURFACES; GRADIENT REVERSED-PHASE LIQUID CHROMATOGRAPHY; HIGH RESOLUTION MASS SPECTROMETRY; MULTI LAYER PERCEPTRON; RETENTION TIME PREDICTION; TRANSFORMATION PRODUCTS;

DATA MINING;

10,11 DIHYDROXY CARBAMAZEPINE; AMOXICILLIN; AMPICILLIN; BENZOYLECGONINE; BEZAFIBRATE; CAFFEINE; CARBAMAZEPINE; CEFACLOR; CEFADROXIL; CEFALEXIN; CEFOTAXIME; CEFQUINOME; CEFUROXIME; CLOXACILLIN; CODEINE; COTININE; DICLOXACILLIN; DIMPYLATE; DRUG METABOLITE; GEMFIBROZIL; LIDOCAINE; LOSARTAN; O DESMETHYL VENLAFAXINE; OXACILLIN; PENICILLIN G; SURFACE WATER; TRIMETHOPRIM; UNCLASSIFIED DRUG; VALSARTAN; VENLAFAXINE; WATER POLLUTANT;

AQUATIC ENVIRONMENT; ARTIFICIAL NEURAL NETWORK; CONCENTRATION (COMPOSITION); DRUG; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; METABOLITE; POLLUTANT; RESIDENCE TIME; WASTEWATER; WATER POLLUTION;

ANALYTICAL PARAMETERS; AQUATIC ENVIRONMENT; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL ANALYSIS; CONTROLLED STUDY; ELUTION; GENERALIZED REGRESSION NEURAL NETWORK; MASS SPECTROMETRY; PERCEPTRON; POLLUTION MONITORING; PREDICTION; PRIORITY JOURNAL; RADIAL BASIS FUNCTION; RETENTION TIME PREDICTION; REVERSED PHASE LIQUID CHROMATOGRAPHY; SENSITIVITY ANALYSIS; STANDARD; TIME OF FLIGHT MASS SPECTROMETRY; WASTE WATER; WATER POLLUTANT; WATER SAMPLING; ANALYSIS; ENVIRONMENTAL MONITORING; PROCEDURES; STATISTICS AND NUMERICAL DATA; WATER POLLUTION;

ENVIRONMENTAL MONITORING; NEURAL NETWORKS (COMPUTER); WATER POLLUTANTS, CHEMICAL; WATER POLLUTION, CHEMICAL;

EID: 84941248783     PISSN: 00489697     EISSN: 18791026     Source Type: Journal    
DOI: 10.1016/j.scitotenv.2015.08.078     Document Type: Article

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