DOCSLIB.ORG

The Ultrahigh Resolution Mass Spectrometry of Natural Organic Matter from Different Sources Lori Beth Tremblay

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
The Ultrahigh Resolution Mass Spectrometry of Natural Organic Matter from Different Sources Lori Beth Tremblay Florida State University Libraries Electronic Theses, Treatises and Dissertations The Graduate School 2007 The Ultrahigh Resolution Mass Spectrometry of Natural Organic Matter from Different Sources Lori Beth Tremblay Follow this and additional works at the FSU Digital Library. For more information, please contact [email protected] THE FLORIDA STATE UNIVERSITY COLLEGE OF ARTS AND SCIENCES THE ULTRAHIGH RESOLUTION MASS SPECTROMETRY OF NATURAL ORGANIC MATTER FROM DIFFERENT SOURCES By LORI BETH TREMBLAY A Dissertation submitted to the Department of Chemistry and Biochemistry in partial fulfillment of the requirements for the degree of Doctor of Philosophy Degree Awarded: Spring Semester 2007 The members of the Committee approve the disse rtation of Lori Beth Tremblay defended on September 25, 2006. _________________________ William T. Cooper Professor Directing Dissertation _________________________ Jeffrey Chanton Outside Committee Member _________________________ John G. Dorsey Committee Member _________________________ Alan G. Marshall Committee Member _________________________ Timothy Logan Committee Member Approved: _________________________ Naresh S. Dalal, Chair, Department of Chemistry and Biochemistry The Office of Graduate Studies has verified and approved the above named committee members. ii ACKNOWLEDGEMENTS I would like to thank everyone that has contributed to my success these past years. I thank my parents, Dave and Sharon Milligan, first. You two are a true inspiration to me. You have taught me courage, gave me your “smarts”, made me laugh, and instilled outstanding family values. Your never-ending support has pulled me out of some rough times. Thank you for never turning your back on me when I needed you most. Dad, thank you for listening to me cry when I would get so stressed out from school. Mom, thank you for ALWAYS being there for whatever sport or phase I was going through. I love you both. To my sister, Mindy, thank you for being a great little sister. I know I was rough on you as a kid, and we had our share of bad times, but I’m so glad that we can look past our differences and be great friends now. Even though we fought (A LOT), we always managed to make each other laugh about something. Whether it was shooting mom in the behind, or making fun of dad’s dorky snicker, I’m glad I can look back and know that I have had a great time with you as a sister. It’s so awesome that we are going to have babies so close in age too! Being moms will give us an even stronger bond to each other. Jason, you are my rock. It is hard for me to even put in to words what you’ve done for me these past few years. Thank you for pushing me. You have grounded me, loved me, and stood by my side through everything. Thank you for being SO much fun. You make me laugh every day. You are the most hilarious person I’ve ever known. Thank you for staying here while I work toward my educational dream. You put aside your dreams and aspirations so I can have mine. That is the most unselfish thing anyone has ever done for me. You’ve taught me what unconditional love can mean, and you blessed me with a miniature you. Pari Passu! To my new son Liam Philip, thank you for being so resilient. You were a bit of a surprise, and I didn’t think I was going to make it to the end with you! But here you are! No matter how exhausted I am at the end of the day, I love coming home and seeing your sweet, innocent face. With you here with me, I know I want to be a great role model for you. You make me want to be a better person. iii Thank you Dr. Otu for taking a chance with me in undergrad. You were the reason I fell in love with Analytical Chemistry and research. Thank you Jay Bardole for helping me grow as a chemist and a student. You were a great teacher and a wonderful friend. To my friends at Florida State University, you guys rock! I had no idea that there were this many people in the world that were just as weird as me. Carolyn, from the second you opened your mouth, I decided that we would fit well together. You are the loudest, smartest, funniest person ever. I’ve never met anyone with a worse mouth than you. You could make sailors bow their heads in shame! Your intelligence makes me proud to be a woman in science. Just don’t let that go to your head; I know how you get. And one more thing Butters, try to keep your shirt pulled down under your belly button. Jennie Ascher Coym, you are the sweetest person I know. Thank you for being so optimistic about everything. Thank you for always taking care of me. You were the only person who dragged my behind to the doctor after I tore my quadriceps. You were the person who always pushed me in class. I just wanted to do half as well as you on all our exams. It was so effortless for you to get A’s in all our classes, but I would secretly compete with you to try and get a better grade (I never won). I love that we started dating two Jasons at the same time, married our Jasons at around the same time, and had little babies at the same time. I miss you! You are a great, true friend. Thank you Geoff for all your advice and discussions about the ICR. You were a big help on the instrument. Karyn, I loved that we would just sit and make fun of Carolyn on a regular basis. She needed to be put in her place so often! Also, thank you for all the advice when I was pregnant. Thank you Steve for so much. It was a lot of fun living with you for almost 2 years. You definitely taught me what it was like to be with a really gross boy. I am also grateful for your introduction to video games. What a great stress release! To my boss and advisor, Dr. William T. Cooper, thank you for your guidance and support. You are a wonderful boss, and I am honored to have worked for you. Thank you for providing the knowledge and support necessary to make my research possible. iv I also want to thank past and present group members. Thank you Sandra for getting me started on my projects, especially with your help on the ICR. You are an impressive legend to live up to, but I’m doing my best. You also instilled a strong work ethic in me from the beginning, and for that I thank you as well. Thank you Michael for all our good talks. You always kept me laughing, even when you were the most annoying person ever! I swear if I heard the song, Roxanne, one more time out of your mouth… Thank you Dan and Matt for taking me out to eat when I was pregnant. I obviously didn’t need the food per se, but you two always indulged me. Juliana and Hasan, good luck with your research in the future. Jules, I know you will do well since you are taking over my project! To Thorsten Dittmar, Jeff Chanton, Tim Filley and Karl Dria, thank you for allowing me to collaborate with you on all my projects. It is so cool to be able to work with such brilliant scientists from all over the country. Thank you Dr. Marshall for the use of your instrument and any discussions and help you’ve given along the way. Finally, I would like to thank my dog and cat for being such weird animals. Thank you Coco Chanel for breaking my ring finger one month before I got married. Thank you Prada for always remembering to throw up on my nice sofa or right after Jason cleans the carpets. Never a dull moment with you two! v TABLE OF CONTENTS List of Tables……………………………………………………………………….. Page viii List of Figures……………………………………………………………………… Page ix List of Abbreviations and Symbols………………………………………………. Page xii ABSTRACT………………………………………………………………………… Page xiv CHAPTER 1. NATURAL ORGANIC MATTER…………………………………. Page 1 CHAPTER 2. INSTRUMENTATION, METHODS, AND DATA REPRESENTATION………………………………………………. Page 11 Instrumentation…………………………………………………………….. Page 11 Data Analysis and Representation………………………………………. Page 14 Experimental Methods……………………………………………………. Page 21 CHAPTER 3. ULTRAHIGH RESOLUTION MASS SPECTROMETRY OF LEACHATES FROM FUNGAL DECAYED WOOD BY FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY………………………………………… Page 23 Introduction…………………………………………………………………. Page 23 Materials and Methods……………………………………………………. Page 25 Results and Discussion…………………………………………………… Page 26 Conclusions………………………………………………………………… Page 35 CHAPTER 4. MOLECULAR CHARACTERIZATION OF DISSOLVED ORGANIC MATTER IN A NORTH BRAZILIAN MANGROVE POREWATER AND MANGROVE-FRINGED ESTUARIES BY ULTRAHIGH RESOLUTION FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY AND Page 37 EXCITATION/EMISSION SPECTROSCOPY…………............. Introduction……………………………………………………………….... Page 37 Materials and Methods………………………………………………….... Page 41 Results and Discussion…………………………………………………… Page 44 Conclusions………………………………………………………………… Page 61 CHAPTER 5. DETERMINATION OF MOLECULAR FEATURES OF SOIL POREWATER DOM BY ULTRAHIGH RESOLUTION MASS SPECTROMETRY AND SIZE EXCLUSION CHROMATOGRAPHY WITH UV AND MASS vi SPECTROMETRY DETECTION………………………………… Page 63 Introduction…………………………………………………………………. Page 63 Materials and Methods……………………………………………………. Page 66 Results and Discussion…………………………………………………... Page 69 Conclusions………………………………………………………………… Page 82 CHAPTER 6. MOLECULAR ANALYSIS OF SEA ICE BY ELECTROSPRAY IONIZATION AND ATMOSPHERIC PRESSURE PHOTOIONIZATION FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY………………………………………………… Page 84 Introduction…………………………………………………………………. Page 84 Materials and Methods……………………………………………………. Page 87 Results and Discussion…………………………………………………… Page 88 Conclusions………………………………………………………………… Page 99 CHAPTER 7. CONCLUSIONS AND FUTURE WORK………………………... Page 106 REFERENCES…………………………………………………………………...... Page 111 BIOGRAPHICAL SKETCH……………………………………………………...... Page 123 vii LIST OF TABLES Table 1.1. Polymer standards utilized for SEC analysis of humic substances…………………………………………………………….
Load more

Recommended publications
  • MARA): an Improved Method for Elemental Composition Assignment in Petroleomics
    View metadata, citation and similar papers at core.ac.uk brought to you by CORE provided by University of Debrecen Electronic Archive Subscriber access provided by UNIV OF LOUISIANA Article Mass-Remainder Analysis (MARA): An Improved Method for Elemental Composition Assignment in Petroleomics. Tibor Nagy, Ákos Kuki, Miklós Nagy, Miklos Zsuga, and Sándor Kéki Anal. Chem., Just Accepted Manuscript • Publication Date (Web): 26 Mar 2019 Downloaded from http://pubs.acs.org on March 30, 2019 Just Accepted “Just Accepted” manuscripts have been peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing. The American Chemical Society provides “Just Accepted” as a service to the research community to expedite the dissemination of scientific material as soon as possible after acceptance. “Just Accepted” manuscripts appear in full in PDF format accompanied by an HTML abstract. “Just Accepted” manuscripts have been fully peer reviewed, but should not be considered the official version of record. They are citable by the Digital Object Identifier (DOI®). “Just Accepted” is an optional service offered to authors. Therefore, the “Just Accepted” Web site may not include all articles that will be published in the journal. After a manuscript is technically edited and formatted, it will be removed from the “Just Accepted” Web site and published as an ASAP article. Note that technical editing may introduce minor changes to the manuscript text and/or graphics which could affect content, and all legal disclaimers and ethical guidelines that apply to the journal pertain. ACS cannot be held responsible for errors or consequences arising from the use of information contained in these “Just Accepted” manuscripts.
    [Show full text]
  • And Ion Mobility – Mass Spectrometry As Platforms for X-Omic Analyses
    ABSTRACT Fueling Advances in Ultra Performance Liquid Chromatography – and Ion Mobility – Mass Spectrometry as Platforms for X-omic Analyses Sharon Michelle Munisamy, Ph.D. Mentor: C. Kevin Chambliss, Ph.D. Analysis of x-omics samples presents a significant challenge to analytical chemists. The complexity and diversity of x-omics samples make it difficult to determine or develop the right analytical approach. This dissertation presents novel applications of ultra performance liquid chromatography – high-resolution mass spectrometry (UPLC- HRMS) and ion mobility – high-resolution mass spectrometry (IM-HRMS) in two emerging x-omics areas: lignocellulomics and petroleomics. Compared to traditional methods of x-omics analyses, these techniques offer higher chromatographic efficiency with UPLC, which can equate to faster analysis times and greater separation, an additional degree of separation with ion mobility spectrometry (IMS), and high peak resolution and mass accuracy with HRMS, which allow for identification of known and unknown analytes. Direct infusion electrospray ionization – ion mobility – high-resolution mass spectrometry (DIESI-IM-HRMS) has been evaluated as a rapid technique for the determination of total molecular composition in “whole-sample” biomass hydrolysates and extracts. IM-HRMS data reveal a high molecular weight range of biomass components (up to 1100 m/z) and provide trendline isolation of feedstock components from those introduced “in process”. Carbohydrates and other lignocellulosic degradation products were identified via HRMS exact mass measurements (with typical mass errors less than 5 ppm). Analyte assignments were supported via IM-MS collision-cross-section (CCS) measurements and trendline analysis. An automated “omics” approach utilizing UPLC-HR-TOF-MS was developed for the identification of previously unknown lignocellulosic degradation products.
    [Show full text]
  • Mass Spectrometry Analysis and Raw Data Processing
    molecules Review Characterization of Lignin Compounds at the Molecular Level: Mass Spectrometry Analysis and Raw Data Processing Ruochun Zhang 1,2, Yulin Qi 1,2,*, Chao Ma 1, Jinfeng Ge 1, Qiaozhuan Hu 1, Fu-Jun Yue 1,2 , Si-Liang Li 1,2 and Dietrich A. Volmer 3 1 Institute of Surface-Earth System Science, School of Earth System Science, Tianjin University, Tianjin 300072, China; [email protected] (R.Z.); [email protected] (C.M.); [email protected] (J.G.); [email protected] (Q.H.); [email protected] (F.-J.Y.); [email protected] (S.-L.L.) 2 Tianjin Key Laboratory of Earth Critical Zone Science and Sustainable Development in Bohai Rim, Tianjin University, Tianjin 300072, China 3 Department of Chemistry, Humboldt-Universität zu Berlin, 12489 Berlin, Germany; [email protected] * Correspondence: [email protected]; Fax: +86-022-27405051 Abstract: Lignin is the second most abundant natural biopolymer, which is a potential alternative to conventional fossil fuels. It is also a promising material for the recovery of valuable chemicals such as aromatic compounds as well as an important biomarker for terrestrial organic matter. Lignin is currently produced in large quantities as a by-product of chemical pulping and cellulosic ethanol processes. Consequently, analytical methods are required to assess the content of valuable chemicals contained in these complex lignin wastes. This review is devoted to the application of mass spec- trometry, including data analysis strategies, for the elemental and structural elucidation of lignin products. We describe and critically evaluate how these methods have contributed to progress and trends in the utilization of lignin in chemical synthesis, materials, energy, and geochemistry.
    [Show full text]
  • Mass Spectral Filtering by Mass-Remainder Analysis (MARA) at High Resolution and Its Application to Metabolite Profiling of Flavonoids
    International Journal of Molecular Sciences Article Mass Spectral Filtering by Mass-Remainder Analysis (MARA) at High Resolution and Its Application to Metabolite Profiling of Flavonoids Tibor Nagy 1 , Gerg˝oRóth 1,2, Ákos Kuki 1, Miklós Zsuga 1 and Sándor Kéki 1,* 1 Department of Applied Chemistry, Faculty of Science and Technology, University of Debrecen, Egyetem tér 1, H-4032 Debrecen, Hungary; [email protected] (T.N.); [email protected] (G.R.); [email protected] (Á.K.); [email protected] (M.Z.) 2 Doctoral School of Chemistry, University of Debrecen, Egyetem tér 1, H-4032 Debrecen, Hungary * Correspondence: [email protected]; Fax: +36-52-518662 Abstract: Flavonoids represent an important class of secondary metabolites because of their potential health benefits and functions in plants. We propose a novel method for the comprehensive flavonoid filtering and screening based on direct infusion mass spectrometry (DIMS) analysis. The recently invented data mining procedure, the multi-step mass-remainder analysis (M-MARA) technique is applied for the effective mass spectral filtering of the peak rich spectra of natural herb extracts. In addition, our flavonoid-filtering algorithm facilitates the determination of the elemental composition. M-MARA flavonoid-filtering uses simple mathematical and logical operations and thus, it can easily be implemented in a regular spreadsheet software. A huge benefit of our method is the high speed and the low demand for computing power and memory that enables the real time application even for tandem mass spectrometric analysis. Our novel method was applied for the electrospray ionization (ESI) DIMS spectra of various herb extract, and the filtered mass spectral data were subjected to chemometrics analysis using principal component analysis (PCA).
    [Show full text]
  • 63-67 3번 Sunghwan Kim(Reveiw)
    Vol. 3, No. 3, 2012 REVIEW www.msletters.org | Mass Spectrometry Letters Data Interpretation Methods for Petroleomics Annana Islama, Yunju Choa, Arif Ahmeda, and Sunghwan Kima,b* aKyungpook National University, Department of Chemistry, Daegu, 702-701, Korea bGreen-Nano Materials Research Center, Daegu, 702-701, Korea Received September 4, 2012; Revised September 12, 2012; Accepted September 12, 2012 First published on the web September 20, 2012; DOI: 10.5478/MSL.2012.3.3.63 I. Introduction ...................................................................................................................... 63 II. Kendrick mass defect plot ............................................................................................... 64 III. Van Krevelen diagram ...................................................................................................... 64 IV. Double-bond equivalence vs. carbon number plot ......................................................... 65 V. Application of statistical analysis .................................................................................... 66 VI. Correlation analysis ......................................................................................................... 66 VII. Conclusions and future studies ........................................................................................ 67 VIII. Acknowledgement ...........................................................................................................67 IX. References .......................................................................................................................
    [Show full text]
  • Selective Ionisation and Affordable High Resolution Mass Spectrometry Is Revolutionising Molecular Characterisation in the Petroleum and Petrochemical Industries
    SELECTIVE IONISATION AND AFFORDABLE HIGH RESOLUTION MASS SPECTROMETRY IS REVOLUTIONISING MOLECULAR CHARACTERISATION IN THE PETROLEUM AND PETROCHEMICAL INDUSTRIES Since its early days High Resolution Mass Spectrometry (HRMS) has been a key technique for the molecular characterisation of the complex mixtures experienced in the petroleum based industries and in recent years the power and application of the technique has increased dramatically. Author Tom Lynch In 2005 Marshall and Rogers (1)(2) wrote “Ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry has recently revealed that petroleum crude oil contains heteroatom- containing (N,O,S) organic components having more than 20 000 distinct elemental compositions. It is therefore now possible to contemplate the ultimate characterisation of all of the chemical constituents of petroleum, along with their interactions and reactivity, a concept we denote as “Petroleomics”. Selective resolution of the components of interest is the key to successfully analysing complex sample matrices by any technique and in mass spectrometry this can be achieved by a combination of the resolution of the mass analyser with selective ionisation which targets only the compound classes of interest. In addition, the components of interest can be resolved from matrix interferences by coupling with pre-separation techniques such chromatography or ion mobility spectrometry. In Rodgers and McKenna’s (3) review of Petroleum Analysis in 2011 more than half the text discussed advances in mass spectrometry with the remainder covering all other analytical techniques. This dominance was attributed to developments in a range of atmospheric pressure ionisation techniques combined with the resolving power of Fourier Transform Ion Cyclotron Resonance Mass Spectrometers (FT- ICR-MS).
    [Show full text]
  • Simulated Ageing of Crude Oil and Advanced Oxidation Processes for Water Remediation Since Crude Oil Pollution
    catalysts Article Simulated Ageing of Crude Oil and Advanced Oxidation Processes for Water Remediation since Crude Oil Pollution Filomena Lelario 1, Giuliana Bianco 1 , Sabino Aurelio Bufo 1,2,* and Laura Scrano 3 1 Department of Sciences, University of Basilicata, Via dell’Ateneo Lucano 10, 85100 Potenza, Italy; fi[email protected] (F.L.); [email protected] (G.B.) 2 Department of Geography, Environmental Management & Energy Studies, University of Johannesburg, Johannesburg 2092, South Africa 3 Department of European Cultures (DICEM), University of Basilicata, 75100 Matera, Italy; [email protected] * Correspondence: [email protected]; Tel.: +39-0971-6237 Abstract: Crude oil can undergo biotic and abiotic transformation processes in the environment. This article deals with the fate of an Italian crude oil under simulated solar irradiation to understand (i) the modification induced on its composition by artificial ageing and (ii) the transformations arising from different advanced oxidation processes (AOPs) applied as oil-polluted water remediation methods. The AOPs adopted were photocatalysis, sonolysis and, simultaneously, photocatalysis and sonolysis (sonophotocatalysis). Crude oil and its water-soluble fractions underwent analysis using GC-MS, liquid-state 1H-NMR, Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), and fluorescence. The crude oil after light irradiation showed (i) significant modifications induced by the artificial ageing on its composition and (ii) the formation of potentially toxic substances. The treatment produced oil oxidation with a particular effect of double bonds oxygenation. Non-polar compounds present in the water-soluble oil fraction showed a strong presence of branched alkanes Citation: Lelario, F.; Bianco, G.; Bufo, S.A.; Scrano, L.
    [Show full text]
  • Ultrahigh Resolution Mass Spectrometry: Determining the Molecular Composition of Petroleum
    26 Analytical Instrumentation Ultrahigh Resolution Mass Spectrometry: Determining the Molecular Composition of Petroleum Dr. Mark P. Barrow University of Warwick, Coventry CV4 7AL, UK E-Mail: [email protected] Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) has been at the forefront of petroleum analysis for more than a decade. Not to be confused with Fourier transform infrared (FTIR) spectroscopy, FTICR MS represents the state-of-the-art for mass spectrometry. The performance characteristics and fl exibility of the instrumentation have made the technique extremely well-suited to the analysis of complex mixtures, such as petroleum and environmental samples. Introduction to FTICR MS where f is the cyclotron frequency in hertz (Hz), q is the charge on the ion in coulombs (C), B is the magnetic fl ux density in tesla (T), and m is the mass of the ion in kilograms (kg). Note that m/z can First described in 1974 by Comisarow and Marshall,1 the underlying principle is that ions are trapped be determined by converting the mass from units of kg to daltons (Da) and through the relationship by appropriate electric and magnetic fi elds,2-4 orbiting within a “cell.” The cell is typically a cylinder shown in Equation (2): of a few centimetres in diameter, consisting of six electrodes: two, circular end plates (trapping electrodes) and four electrodes spanning the length of the cylinder (two detection electrodes and (2) two excitation electrodes). The cell is located within a magnetic fi eld, most commonly positioned within the bore of a superconducting magnet.
    [Show full text]
  • Kendrick Mass Defect Approach Combined to NORINE Database for Molecular Formula Assignment of Nonribosomal Peptides
    B American Society for Mass Spectrometry, 2019 J. Am. Soc. Mass Spectrom. (2019) 30:2608Y2616 DOI: 10.1007/s13361-019-02314-3 RESEARCH ARTICLE Kendrick Mass Defect Approach Combined to NORINE Database for Molecular Formula Assignment of Nonribosomal Peptides Mickaël Chevalier,1 Emma Ricart,2 Emeline Hanozin,3 Maude Pupin,4,5 Philippe Jacques,6 Nicolas Smargiasso,3 Edwin De Pauw,3 Frédérique Lisacek,2 Valérie Leclère,1 Christophe Flahaut1 1Univ. Lille, INRA, ISA, Univ. Artois, Univ. Littoral Côte d’Opale, EA 7394-Institut Charles Viollette (ICV), F-59000, Lille, France 2Proteome informatics Group, SIB Swiss Institute of Bioinformatics (SIB), and Computer Science Department, University of Geneva, Geneva, Switzerland 3Mass Spectrometry Laboratory, Molecular Systems - MolSys Research Unit, University of Liège, Liège, Belgium 4Univ. Lille, CNRS, Centrale Lille, UMR 9189 - CRIStAL - Centre de Recherche en Informatique Signal et Automatique de Lille, F-59000, Lille, France 5Inria-Lille Nord Europe, Bonsai team, F-59655, Villeneuve d’Ascq Cedex, France 6TERRA Research Centre, Microbial Processes and Interactions (MiPI), Gembloux Agro-Bio Tech University of Liège, B-5030, Gembloux, Belgium Abstract. The identification of known (dereplication) or unknown nonribosomal pep- tides (NRPs) produced by microorganisms is a time consuming, expensive, and challenging task where mass spectrometry and nuclear magnetic resonance play a key role. The first step of the identification process always involves the estab- lishment of a molecular formula. Unfortunately, the number of potential molecular formulae in- creases significantly with higher molecular masses and the lower precision of their measurements. In the present article, we demonstrate that molecular formula assignment can be achieved by a combined approach using the regular Kendrick mass defect (RKMD) and NORINE, the reference curated database of NRPs.
    [Show full text]
  • Going Beyond the Analysis of Common
    Florida International University FIU Digital Commons FIU Electronic Theses and Dissertations University Graduate School 11-14-2016 Going Beyond the Analysis of Common Contaminants: Target, Suspect, and Non-Target Analysis of Complex Environmental Matrices by High-Resolution Mass Spectrometry Anna Katarina Huba Florida International University, [email protected] DOI: 10.25148/etd.FIDC001186 Follow this and additional works at: https://digitalcommons.fiu.edu/etd Part of the Analytical Chemistry Commons, and the Environmental Chemistry Commons Recommended Citation Huba, Anna Katarina, "Going Beyond the Analysis of Common Contaminants: Target, Suspect, and Non-Target Analysis of Complex Environmental Matrices by High-Resolution Mass Spectrometry" (2016). FIU Electronic Theses and Dissertations. 3048. https://digitalcommons.fiu.edu/etd/3048 This work is brought to you for free and open access by the University Graduate School at FIU Digital Commons. It has been accepted for inclusion in FIU Electronic Theses and Dissertations by an authorized administrator of FIU Digital Commons. For more information, please contact [email protected]. FLORIDA INTERNATIONAL UNIVERSITY Miami, Florida GOING BEYOND THE ANALYSIS OF COMMON CONTAMINANTS: TARGET, SUSPECT, AND NON-TARGET ANALYSIS OF COMPLEX ENVIRONMENTAL MATRICES BY HIGH-RESOLUTION MASS SPECTROMETRY A dissertation submitted in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY in CHEMISTRY by Anna Katarina Huba 2016 ! To: Dean Michael R. Heithaus College of Arts, Sciences and Education This dissertation, written by Anna Katarina Huba, and entitled Going Beyond the Analysis of Common Contaminants: Target, Suspect, and Non-Target Analysis of Complex Environmental Matrices by High-Resolution Mass Spectrometry, having been approved in respect to style and intellectual content, is referred to you for judgment.
    [Show full text]
  • Using Mass Spectrometry As a Reaction Detector
    bioRxiv preprint doi: https://doi.org/10.1101/855148; this version posted June 14, 2020. The copyright holder for this preprint (which was not certified by peer review) is the author/funder. All rights reserved. No reuse allowed without permission. 1 Reactomics: using mass spectrometry as a 2 reaction detector 3 4 Miao Yu1, Lauren Petrick1,2* 5 1 Department of Environmental Medicine and Public Health, Icahn School of Medicine at Mount 6 Sinai, New York, NY, 10029, United States 7 2 Institute for Exposomic Research, Icahn School of Medicine at Mount Sinai, New York, NY, 8 10029, United States 9 *Corresponding author: Email: [email protected] Phone: +1-212-241-7351. Fax: +1- 10 646-537-9654. 11 bioRxiv preprint doi: https://doi.org/10.1101/855148; this version posted June 14, 2020. The copyright holder for this preprint (which was not certified by peer review) is the author/funder. All rights reserved. No reuse allowed without permission. 12 13 Abstract 14 15 Untargeted metabolomics analysis captures chemical reactions among small molecules. Common 16 mass spectrometry-based metabolomics workflows first identify the small molecules 17 significantly associated with the outcome of interest, then begin exploring their biochemical 18 relationships to understand biological fate (environmental studies) or biological impact 19 (physiological response). We suggest an alternative by which biochemical relationships can be 20 directly retrieved through untargeted high-resolution paired mass distance (PMD) analysis 21 without a priori knowledge of the identities of participating compounds. Retrieval is done using 22 high resolution mass spectrometry as a chemical reaction detector, where PMDs calculated from 23 the mass spectrometry data are linked to biochemical reactions obtained via data mining of small 24 molecule and reaction databases, i.e.
    [Show full text]
  • An Efficient Data Filtering Strategy for Easy Metabolite Detection from the Direct Analysis of a Biological Fluid Using Fourier Transform Mass Spectrometry
    An efficient data filtering strategy for easy metabolite detection from the direct analysis of a biological fluid using Fourier transform mass spectrometry Estelle Rathahao, Sandra Alves, Laurent Debrauwer, Jean Pierre Cravedi, Alain Paris To cite this version: Estelle Rathahao, Sandra Alves, Laurent Debrauwer, Jean Pierre Cravedi, Alain Paris. An efficient data filtering strategy for easy metabolite detection from the direct analysis of a biological fluidusing Fourier transform mass spectrometry. Rapid Communications in Mass Spectrometry, Wiley, 2017, 31 (6), pp.485-494. 10.1002/rcm.7812. hal-01594553 HAL Id: hal-01594553 https://hal.archives-ouvertes.fr/hal-01594553 Submitted on 26 Sep 2017 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. An efficient data filtering strategy for easy metabolite detection from the direct analysis of a biological fluid using Fourier transform mass spectrometry Estelle Rathahao-Paris1,*, Sandra Alves2, Laurent Debrauwer3,4, Jean-Pierre Cravedi3 and Alain Paris5 1 UMR Ingénierie Procédés Aliments, AgroParisTech, Inra, Université Paris-Saclay, 91300 Massy, France; 2 Sorbonne Universités, Université Pierre et Marie Curie, Institut Parisien de Chimie Moléculaire, UMR8232, 4 Place Jussieu, 75252 Paris, France; 3 Toxalim, Université de Toulouse, INRA, INP-ENVT, INP-EI-Purpan, Univ.
    [Show full text]