Integrated analytical and computer tools for structure elucidation in effect-directed analysis (Q56705252)

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Analytical methods in environmental effects-directed investigations of effluents

7 January 2021

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Effect-directed analysis of key toxicants in European river basins a review.

7 January 2021

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Estimating mutagenic compounds generated during photolysis of fenitrothion--by HPLC fractionation followed by mutagenicity testing and high-resolution GC-MS analysis

7 January 2021

1 reference

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Isolation and identification of non-chlorinated phenylbenzotriazole (non-ClPBTA)-type mutagens in the Ho River in Shizuoka Prefecture, Japan.

7 January 2021

1 reference

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Isolation and chemical--structural identification of a novel aromatic amine mutagen in an ozonized solution of m-phenylenediamine

7 January 2021

1 reference

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Effects-directed analysis of organic toxicants in wastewater effluent from Zagreb, Croatia

7 January 2021

1 reference

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Effect-directed analysis of mutagens and ethoxyresorufin-o-deethylase inducers in aquatic sediments

7 January 2021

1 reference

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Identification of estrogenic compounds in fish bile using bioassay-directed fractionation

7 January 2021

1 reference

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Identification of chlorfenvinphos toxicity in a municipal effluent in Sydney, New South Wales, Australia

7 January 2021

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How to confirm identified toxicants in effect-directed analysis

7 January 2021

1 reference

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Identification of unknowns in atmospheric pressure ionization mass spectrometry using a mass to structure search engine

7 January 2021

1 reference

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Discovering metabolites of post-harvest fungicides in citrus with liquid chromatography/time-of-flight mass spectrometry and ion trap tandem mass spectrometry

7 January 2021

1 reference

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Screening of drugs and toxic compounds with liquid chromatography-linear ion trap tandem mass spectrometry

7 January 2021

1 reference

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Implementation and performance evaluation of a database of chemical formulas for the screening of pharmaco/toxicologically relevant compounds in biological samples using electrospray ionization-time-of-flight mass spectrometry

7 January 2021

1 reference

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Global detection and identification of nontarget components from herbal preparations by liquid chromatography hybrid ion trap time-of-flight mass spectrometry and a strategy

7 January 2021

1 reference

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Derivation and validation of toxicophores for mutagenicity prediction

7 January 2021

1 reference

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Determination of the elemental composition of trace analytes in complex matrices using exact masses of product ions and corresponding neutral losses.

7 January 2021

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Identification of unknown pesticides in fruits using ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry. Imazalil as a case study of quantification

7 January 2021

1 reference

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Automated fractionation procedure for polycyclic aromatic compounds in sediment extracts on three coupled normal-phase high-performance liquid chromatography columns

7 January 2021

1 reference

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Method for determining monohydroxybenzo[a]pyrene isomers using column-switching high-performance liquid chromatography

7 January 2021

1 reference

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Environmental mass spectrometry: emerging contaminants and current issues

7 January 2021

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High performance liquid chromatography/atmospheric pressure ionization/tandem mass spectrometry (HPLC/API/MS/MS) in drug metabolism and toxicology

7 January 2021

1 reference

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Intramolecular isobaric fragmentation: a curiosity of accurate mass analysis of sulfadimethoxine in pond water.

7 January 2021

1 reference

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Matching unknown empirical formulas to chemical structure using LC/MS TOF accurate mass and database searching: example of unknown pesticides on tomato skins

7 January 2021

1 reference

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Maximizing Chromatographic Information from Environmental Extracts by GCxGC-ToF-MS

7 January 2021

1 reference

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Structural characterization of photodegradation products of enalapril and its metabolite enalaprilat obtained under simulated environmental conditions by hybrid quadrupole-linear ion trap-MS and quadrupole-time-of-flight-MS.

7 January 2021

1 reference

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First evidence for occurrence of hydroxylated human metabolites of diclofenac and aceclofenac in wastewater using QqLIT-MS and QqTOF-MS.

7 January 2021

1 reference

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Confirmation of fenthion metabolites in oranges by IT-MS and QqTOF-MS.

7 January 2021

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The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis

7 January 2021

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Computer-Based Structure Determination: Then and Now

7 January 2021

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Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectra

7 January 2021

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Mass Spectral Classifiers for Supporting Systematic Structure Elucidation†

7 January 2021

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MOLecular structure GENeration with MOLGEN, new features and future developments

7 January 2021

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FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data

7 January 2021

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Use of boiling point–Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data

7 January 2021

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Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler.

7 January 2021

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Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms

7 January 2021

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Structural AlertsA New Classification Model to Discriminate Excess Toxicity from Narcotic Effect Levels of Organic Compounds in the Acute Daphnid Assay

7 January 2021

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Two- and three-dimensional van krevelen diagrams: a graphical analysis complementary to the kendrick mass plot for sorting elemental compositions of complex organic mixtures based on ultrahigh-resolution broadband fourier transform ion cyclotron res

7 January 2021

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Comparative investigation of low-molecular-weight fulvic acids of different origin by SEC-Q-TOF-ms: new insights into structure and formation

7 January 2021

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Capillary HPLC/QTOF-MS for characterizing complex naphthenic acid mixtures and their microbial transformation.

7 January 2021

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Searching for non-target chlorinated pesticides in food by liquid chromatography/time-of-flight mass spectrometry.

7 January 2021

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Selective detection of nitrated polycyclic aromatic hydrocarbons by electrospray ionization mass spectrometry and constant neutral loss scanning

7 January 2021

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Method for the elucidation of the elemental composition of low molecular mass chemicals using exact masses of product ions and neutral losses: application to environmental chemicals measured by liquid chromatography with hybrid quadrupole/time-of-fl

7 January 2021

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Automated determination of precursor ion, product ion, and neutral loss compositions and deconvolution of composite mass spectra using ion correlation based on exact masses and relative isotopic abundances.

7 January 2021

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Liquid chromatography-mass spectrometry and strategies for trace-level analysis of polar organic pollutants

7 January 2021

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Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

7 January 2021

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