Résumé/Détails

Target and Non-target Techniques for the Quantitation of Drugs of Abuse, Identification of Transformation Products, and Characterization of Contaminants of Emergent Concern by High Resolution Mass Spectrometry

Heuett, Nubia Vanesa.   Florida International University ProQuest Dissertations Publishing,  2015. 10002866.

Résumé (récapitulatif)

Development and application of target and non-target techniques for routine analysis, identification of transformation products, and characterization of unknown compounds in water matrices using liquid-chromatography high-resolution mass spectrometry (HRMS) were explored in this dissertation. A novel analytical method based on online-SPE-LC-HRMS was developed for the detection of 18 drugs of abuse (DOAs) in raw sewage water from a college campus. Results showed the presence of 14 DOAs for which amphetamine and 11-nor-9-carcoxy-THC (THC metabolite) were the most prevalent and had the highest potential consumption rates.

A second study dedicated to the identification of transformation products (TPs) generated from DOAs was conducted using a combination of HR-MS/MS and metabolic identification and structural elucidation software. Findings confirmed the presence of multiple phase I and II DOA TPs (n=35) in raw sewage influents. Concentrations of all TPs were estimated based on the parent DOAs response factors, and used to calculate the percent mole fraction contributions of each TP to the parent concentrations. High abundance and frequency (compared to the parent drug) was determined for 9 of the TPs coming from drugs like oxycodone, morphine, codeine, methadone, LSD, cocaine, and MDEA.

Non-target analysis using HRMS was explored as a tool to characterize, and compare a series of interconnected water matrices along a river system. Several thousands of formulae were generated using automated heuristic rules from the full-scan acquisition at 140,000 resolution. Samples were part of a trajectory covering upstream, effluent, effluent mixing zone, downstream, drinking water intake, and treated drinking water locations. Graphical representations of the data were used to evaluate commonalities among the system. Using this approach, a total of 64 recalcitrant components were identified throughout the samples downstream of the effluent release point. Using a combination of MS/MS and computer-aid software techniques 4 out of the 64 compounds were tentatively confirmed. In addition, comparison of drinking water intake and finalized treated drinking water sites showed the presence of 1,152 chemical entities that were common to both locations; and 1,857 that were unique to the treated drinking water. Therefore, this non-target technique could be used to identify the potential formation of treatment byproducts.

Indexation (données)


Sujet
Analytical chemistry
Classification
0486: Analytical chemistry
Identificateur / mot-clé
Pure sciences; Drugs of abuse; Mass spectrometry; Surface water characterization; Transformation products
Titre
Target and Non-target Techniques for the Quantitation of Drugs of Abuse, Identification of Transformation Products, and Characterization of Contaminants of Emergent Concern by High Resolution Mass Spectrometry
Auteur
Heuett, Nubia Vanesa
Nombre de pages
185
Date du diplôme
2015
Code de l'école
1023
Source
DAI-B 77/06(E), Dissertation Abstracts International
Lieu de publication
Ann Arbor
Pays de publication
United States
ISBN
978-1-339-42229-9
Directeur de thèse
Gardinali, Piero R.
Membre de comité
Almirall, Jose; DeCaprio, Anthony; Landrum, John; Tansel, Berrin
Université/institution
Florida International University
Service
Chemistry
Emplacement de l'université
United States -- Florida
Diplôme
Ph.D.
Type de source
Thèse ou mémoire
Langue
Anglais
Type de document
Dissertation/Thesis
Numéro de la thèse/du mémoire
10002866
ID de document ProQuest
1761184911
Copyright
Database copyright ProQuest LLC; ProQuest does not claim copyright in the individual underlying works.
Document URL
https://www.proquest.com/unauthdocview/1761184911