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Target Screening and High-Resolution Mass Spectrometry

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Target Screening and High-Resolution Mass Spectrometry NATIONAL AND KAPODISTRIAN UNIVERSITY OF ATHENS SCHOOL OF SCIENCES DEPARTMENT OF CHEMISTRY DOCTORAL THESIS Development of novel methodologies for the identification of unknown compounds in the environment employing non- target screening and high-resolution mass spectrometry NIKIFOROS ALYGIZAKIS M.Sc. CHEMIST ATHENS 2019 ΕΘΝΙΚΟ ΚΑΙ ΚΑΠΟΔΙΣΤΡΙΑΚΟ ΠΑΝΕΠΙΣΤΗΜΙΟ ΑΘΗΝΩΝ ΣΧΟΛΗ ΘΕΤΙΚΩΝ ΕΠΙΣΤΗΜΩΝ ΤΜΗΜΑ ΧΗΜΕΙΑΣ ΔΙΔΑΚΤΟΡΙΚΗ ΔΙΑΤΡΙΒΗ Ανάπτυξη καινοτόμων μεθοδολογιών ανίχνευσης αγνώστων ενώσεων στο περιβάλλον με μη στοχευμένη φασματομετρία μαζών υψηλής διακριτικής ικανότητας ΝΙΚΗΦΟΡΟΣ ΑΛΥΓΙΖΑΚΗΣ M.Sc. ΧΗΜΙΚΟΣ ΑΘΗΝΑ 2019 DOCTORAL THESIS Development of novel methodologies for the identification of unknown compounds in the environment employing non- target screening and high-resolution mass spectrometry NIKIFOROS ALYGIZAKIS Registration Number.: 150002 Supervising Professor: Dr. Anastasios Economou, Professor, Chemistry Department, N.K.U.A. Three – member consultative committee: Dr. Jaroslav Slobodnik, Director Environmental Institute Dr. Anastasios Economou, Professor, Chemistry Department, N.K.U.A. Dr. Nikolaos Thomaidis, Professor, Chemistry Department, N.K.U.A. Seven – member examination committee: Dr. Jaroslav Slobodnik, Director Environmental Institute Dr. Anastasios Economou, Professor, Chemistry Department, N.K.U.A. Dr. Nikolaos Thomaidis, Professor, Chemistry Department, N.K.U.A. Dr. Irene Panderi, Professor, Pharmacy Department, N.K.U.A Dr. Manos Dassenakis, Professor, Chemistry Department, N.K.U.A. Dr. Evagelos Gikas, Assistant Professor, Pharmacy Department, N.K.U.A Dr. Yannis Dotsikas, Assistant Professor, Pharmacy Department, N.K.U.A Defense Date: 15/04/2019 DOCTORAL THESIS Ανάπτυξη καινοτόμων μεθοδολογιών ανίχνευσης αγνώστων ενώσεων στο περιβάλλον με μη στοχευμένη φασματομετρία μαζών υψηλής διακριτικής ικανότητας ΝΙΚΗΦΟΡΟΣ ΑΛΥΓΙΖΑΚΗΣ Αριθμός μητρώου: 150002 Επιβλέπων καθηγητής: Δρ. Αναστάσιος Οικονόμου, Καθηγητής, Τμήμα Χημείας, Ε.Κ.Π.Α. Τριμελής συμβουλευτική επιτροπή: Δρ. Jaroslav Slobodnik, Διευθυντής του Environmental Institute Δρ. Αναστάσιος Οικονόμου, Καθηγητής, Τμήμα Χημείας, Ε.Κ.Π.Α. Δρ. Νικόλαος Θωμαΐδης, Καθηγητής, Τμήμα Χημείας, Ε.Κ.Π.Α. Επταμελής εξεταστική επιτροπή: Δρ. Jaroslav Slobodnik, Διευθυντής του Environmental Institute Δρ. Αναστάσιος Οικονόμου, Καθηγητής, Τμήμα Χημείας, Ε.Κ.Π.Α. Δρ. Νικόλαος Θωμαΐδης, Καθηγητής, Τμήμα Χημείας, Ε.Κ.Π.Α. Δρ. Ειρήνη Παντερή, Καθηγήτρια, Τμήμα Φαρμακευτικής, Ε.Κ.Π.Α. Δρ. Εμμανουηλ Δασενάκης, Καθηγητής, Τμήμα Χημείας, Ε.Κ.Π.Α. Δρ. Ευάγγελος Γκίκας, Επίκουρος Καθηγητής, Τμήμα Φαρμακευτικής, Ε.Κ.Π.Α. Δρ. Ιωάννης Ντότσικας, Επίκουρος Καθηγητής, Τμήμα Φαρμακευτικής, Ε.Κ.Π.Α. Ημερομηνία κατάθεσης διατριβής: 15/04/2019 ABSTRACT Wastewater treatment plants (WWTPs) are unable to remove many contaminants of emerging concern (CECs) efficiently, and therefore introduce them into the aquatic environment, where they form complex chemical mixtures containing typically thousands of individual substances. When analysed by liquid chromatography coupled to high-resolution mass spectrometry (LC- HRMS), these complex mixtures produce a high number of signals. To successfully translate these complex data into information required by environmental monitoring programmes, implementation of wide-scope target, suspect and non-target screening using powerful computational tools and related databases is required. The objective of the thesis was to develop novel workflows employing state-of-the-art target, suspect and non-target screening tools and apply them on samples obtained from important European ecosystems such as the Danube River Basin (DRB) and the Black Sea (BS). In this context, an introduction on CECs, workflows and techniques for their identification is presented in Chapter 1, which is followed by the scope of the thesis in Chapter 2. Chapter 3 describes a non-target screening (NTS) workflow capable to prioritise compounds that exhibit large variation in their signal intensity over time (trend-analysis), which was used to detect events of direct disposal or sudden changes in the use of substances in WWTP of Athens. Chapter 4 describes the establishment of a decentralised global emerging contaminant early-warning network to assess the spatial and temporal distribution using suspect screening. A platform to archive LC-HRMS data and apply wide-scope suspect screening of thousands of CECs, that incorporates all recent development in HRMS screening methods, is presented in Chapter 5. The platform was used to screen antibiotics and REACH chemicals in samples from BS (biota, sediment, seawater), various classes of CECs in wastewater from DRB (Chapter 6) and surfactants in wastewater samples collected within the national monitoring campaign in Germany (Chapter 7). Novel biomonitoring tools such as in vitro bioassays and analysis of antibiotic resistant genes (ARGs) supplemented NTS analyses of wastewater samples. SUBJECT AREA: Analytical Chemistry KEYWORDS: emerging contaminants, non-target screening, wide-scope target and suspect screening, Danube River Basin, Joint Black Sea Survey, German national monitoring campaign of wastewater effluents 11 12 ΠΕΡΙΛΗΨΗ Τα κέντρα επεξεργασίας λυμάτων (ΚΕΛ) δεν απομακρύνουν αποτελεσματικά τους αναδυόμενους ρύπους. Έτσι, οι αναδυόμενοι ρύποι εισάγονται στο υδατικό περιβάλλον και σχηματίζουν πολύπλοκα μίγματα, τα οποία περιέχουν δεκάδες χιλιάδες χημικές ουσίες. Η ανάλυση αυτών των πολύπλοκων δειγμάτων με τεχνικές υψηλής απόδοσης, όπως υγρoχρωματογραφία συζευγμένη με φασματομετρία μαζών υψηλής διακριτικής ικανότητας, παράγουν ένα μεγάλο αριθμό σημάτων. Για την επιτυχή μετάφραση των πολύπλοκων αυτών δεδομένων αλλά και για να επιτευχθεί ένα ολιστικό πρόγραμμα παρακολούθησης του περιβάλλοντος, απαιτείται ολόπλευρη χημική ανάλυση με εφαρμογή στοχευμένης σάρωσης, σάρωσης ύποπτων ενώσεων και μη στοχευμένης σάρωσης. Ο σκοπός της Διατριβής είναι η ανάπτυξη εργαλείων ολόπλευρης χημικής ανάλυσης και η εφαρμογή τους σε σημαντικά Ευρωπαΐκά οικοσυστήματα όπως η λεκάνη απορροής του Δούναβη και η Μάυρη Θάλασσα. Στα πλαίσια του σκοπού αυτού, στο Κεφάλαιο 1 εισάγονται οι αναδυόμενοι ρύποι προτεραιότητας και οι τεχνικές ταυτοποίησης τους, ακολουθούμενοι από λεπτoμερή περιγραφή των στόχων της Διατριβής στο Κεφάλαιο 2. Στο Κεφάλαιο 3 περιγράφεται μια πορεία μη στοχευμένης σάρωσης για την προτεραιοποίηση ουσιών που παρουσιάζουν απότομη μεταβολή στην συγκέντρωση ως προς το χρόνο. Η πορεία αυτή χρησιμοποιήθηκε για την εύρεση φαινομένων απευθείας ρίψης ουσιών στο δίκτυο του ΚΕΛ της Αθήνας. Το Κεφάλαιο 4 περιγράφει την ίδρυση ενός παγκόσμιου δικτύου έγκαιρης προειδοποίησης για την αξιολόγηση της χωρικής και χρονικής κατανομής νέων αναδυόμενων ρύπων. Εξέλιξη αυτού του δικτύου είναι ένα λογισμικό αποθήκευσης δεδομένων LC- HRMS με δυνατότητα εφαρμογής ευρείας αυτόματης σάρωσης ύποπτων ενώσεων, που ενσωματώνει όλα τα έργαλεία που χρησιμοποιούνται στις HRMS μεθόδους (Κεφάλαιο 5). Το λογισμικό χρησιμοποιήθηκε για την ανίχνευση αναδυόμενων ρύπων και χημικών ουσιών της βάσης REACH (i) σε δείγματα από τη Μαύρη θάλασσα (ζωντανοί όργανισμοί, ιζήματα και θαλάσσιο νερό), (ii) σε εξερχόμενα λύματα από τη λεκάνη απορροής του Δούναβη (Κεφάλαιο 6) και (iii) σε εξερχόμενα λύματα που συλλέχθηκαν από τη Γερμανία (Κεφάλαιο 7). Καινοτόμα εργαλεία βιοπαρακολούθησης όπως βιοδοκιμασίες και ανάλυση γονιδίων ανθεκτικών στα αντιβιοτικά συμπλήρωνουν τα αποτελέσματα της ανάλυσης αναδυόμενων ρύπων. ΘΕΜΑΤΙΚΗ ΠΕΡΙΟΧΗ: Αναλυτική Χημεία ΛΕΞΕΙΣ ΚΛΕΙ∆ΙΑ: αναδυόμενοι ρύποι προτεραιότητας, μη στοχευμένη ανάλυση, ευρεία σάρωση αναδυόμενων ρύπων, λεκάνη απορροής Δούναβη, δειγματοληψία Μαύρης Θάλασσας, εθνική δειγματοληψία Γερμανίας 13 14 To my family 15 16 ACKNOWLEDGEMENTS I would like to express my deepest gratitude to my supervisor Dr. Jaroslav Slobodnik, who selected me from among hundreds of candidates to participate in the most prestigious European PhD programme under Marie Skłodowska-Curie PhD Fellowship. I would like to thank him for accepting me as a member of his team and for providing me with the opportunity to increase my knowledge and greatly expanding my scientific network. I would also like to acknowledge Prof. Nikolaos Thomaidis for his continuous support throughout my PhD and for helping me to develop my personality. Both, Dr. Jaroslav Slobodnik and Prof. Nikolaos Thomaidis are thanked for their excellent scientific guidance and for their trust in me. Additionally, I would like to thank Prof. Anastasios Economou for his help and encouragement throughout my PhD studies. Many thanks belong also to Dr. Irene Panderi, Dr. Manos Dassenakis, Dr. Evagelos Gikas, Dr. Yannis Dotsikas for agreeing to be in the examination committee and for their comments on my thesis. I would also like to express gratitude to the leaders of laboratories that I had an opportunity to visit and work in during the secondments within the ANSWER project: Dr. Robert Mistrik (HighChem), Prof. Despo Fatta-Kassinos (UCY), Dr. Luc Hornstra (KWR), Dr. Peter Behnisch and Dr. Harrie Besselink (BDS). I would like to acknowledge all the support that I have received from Environmental Institute colleagues Dr. Peter Oswald, Martina Oswaldova, Michaela Mazanova, Peter Mazan and Dajana Vassova. My gratitude goes also to all my colleagues and friends in the team of University of Athens (TrAMS group) without whose help I would not make it for sure. I would like to thank to all co-authors in our common papers for their exceptional scientific work and perfect collaboration. Special thanks go to the scientific community of the NORMAN network, especially Valeria
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