Mass Spectrometry Handbook

Mike S. Lee is President of Milestone Development Services where he consults and develops workshops and symposia to support industry with innovative technologies and solutions. His research interests include the application of mass spectrometry for the analysis of proteins, natural products, drug metabolites, impurities, and degradants. Recently, he has been involved in the development of automated orthogonal control systems for electrospray ionization and the development of digital separation devices for sampling, separation, and enrichment.

FOREWORD xi

PREFACE xiii

CONTRIBUTORS xvii

SECTION I BIOTECHNOLOGY/PROTEINS 1

1 Targeted Proteomics Using Immunoaffi nity Purifi cation 3
Karen R. Jonscher, Lei Jin, John C. Cambier, Shaikh M. Rahman, and Jacob E. Friedman

2 Mass Spectrometry-Based Methods to Investigate Posttranslational Protein Modifi cations by Lipid Peroxidation Products 23
Navin Rauniyar and Laszlo Prokai

3 Imaging Mass Spectrometry (IMS) for Biological Application 41
Yuki Sugiura, Ikuko Yao, and Mitsutoshi Setou

4 Methodologies for Identifying Microorganisms and Viruses by Mass Cataloging of RNAs 85
George W. Jackson, Rafal Drabek, Mithil Soni, Roger McNichols, Richard C. Willson, and George E. Fox

SECTION II PHARMACEUTICAL 107

5 Preclinical Pharmacokinetics: Industrial Perspective 109
Ayman El-Kattan and Manthena Varma

6 LC-MS in Drug Metabolism and Pharmacokinetics: A Pharmaceutical Industry Perspective 119
Wenying Jian, Wilson Shou, Richard W. Edom, Naidong Weng, and Mingshe Zhu

7 Quantitative Mass Spectrometry in Support of Pharmacokinetic Studies 171
Xiaoying Xu, Wenkui Li, and Francis L.S. Tse

8 Determination of Pharmacokinetic Parameters by HPLC-MS/MS and UPLC-MS/MS 191
Margrét Thorsteinsdóttir, Baldur Bragi Sigurðsson, and Gísli Bragason

9 Methods for Screening Enantioselective Interactions in the Solution Phase Using ESI-MS 209
Kevin A. Schug

10 Hydrogen/Deuterium Exchange Mass Spectrometry (HDX MS) in the Studies of Architecture, Dynamics, and Interactions of Biopharmaceutical Products 227
Igor A. Kaltashov, Cedric E. Bobst, and Rinat R. Abzalimov

11 TOF-SIMS Applications to Bioimaging and Biomolecule Evaluation Methods 243
Satoka Aoyagi

12 Accelerator Mass Spectrometry in Pharmaceutical Development 259
Benjamin J. Stewart, Graham Bench, Bruce A. Buchholz, Kurt W. Haack, Michael A. Malfatti, Ted J. Ognibene, and Kenneth W. Turteltaub

SECTION III CLINICAL ANALYSIS 271

13 Mass Spectrometry in Clinical Analysis: Screening for Inborn Errors in Metabolism 273
Donald H. Chace

14 Mass Spectrometry for Steroid Analysis 297
William J. Griffi ths, Michael Ogundare, Anna Meljon, and Yuqin Wang

SECTION IV FORENSICS 339

15 Forensic Applications of Isotope Ratio Mass Spectrometry 341
Sarah J. Benson

16 Analysis of Triacetone Triperoxide Explosive by Mass Spectrometry 373
Michael E. Sigman and C. Douglas Clark

SECTION V SPACE EXPLORATION 389

17 Mass Spectrometry in Solar System Exploration 391
Paul V. Johnson, Luther W. Beegle, and Isik Kanik

18 Application of GC × GC–TOFMS to the Characterization of Extraterrestrial Organic Matter 407
Jonathan S. Watson

SECTION VI HOMELAND SECURITY 417

19 Methods of Mass Spectrometry in Homeland Security Applications 419
Ünige A. Laskay, Erin J. Kaleta, and Vicki H. Wysocki

20 Homeland Security 441
Christina L. Crawford and Herbert H. Hill, Jr.

21 Mass Spectrometry in Homeland Security 477
Yasuaki Takada

22 Measurements of Surface Contaminants and Sorbed Organics Using an Ion Trap Secondary Ion Mass Spectrometer 491
Gary S. Groenewold, Anthony D. Appelhans, Garold L. Gresham, and John E. Olson

23 Determination of Actinides: Determination of Low-Concentration Urine Uranium 235/238 Isotope Ratios 509
R. Steven Pappas

SECTION VII FOOD ANALYSIS 529

24 Mass Spectrometry in Agriculture, Food, and Flavors: Selected Applications 531
Maciej Stobiecki, Piotr Kachlicki, and Henryk Jeleñ

25 Top-Down Proteomic Identifi cation of Protein Biomarkers of Food-Borne Pathogens Using MALDI-TOF-TOF-MS/MS 559
Clifton K. Fagerquist and Omar Sultan

SECTION VIII ENVIRONMENTAL 575

26 Determination of Dithiocarbamate Fungicides in Food by Hydrophilic Interaction Liquid Chromatography/Mass Spectrometry 577
Wolfgang Schwack

27 Disinfectant and By-Product Analysis in Water Treatment by Membrane Introduction Mass Spectrometry 593
Chongzheng Na and Terese M. Olson

28 Proton Transfer Reaction Mass Spectrometry (PTR-MS) 605
Yujie Wang, Chengyin Shen, Jianquan Li, Haihe Jiang, and Yannan Chu

29 Determination of Chlorinated Compounds in Dialysis Water and in Biological Fluids/Matrices 631
Diana Poli

SECTION IX GEOLOGICAL 645

30 Mass Spectrometry Techniques for Analysis of Oil and Gas Trapped in Fluid Inclusions 647
Simon C. George, Herbert Volk, and Adriana Dutkiewicz

31 LA-MC-ICP-MS Applied to U-Pb Zircon Geochronology 675
Alain Cocherie and Michèle Robert

32 Hydrocarbon Processing 707
Maoqi Feng, Thomas Andrews, and Eloy Flores III

33 Hydrocarbon Processing: MALDI-MS of Polydisperse Hydrocarbon Samples 725
Alan A. Herod

34 Renewable Energy: Mass Spectrometry in Biofuel Research 749
Ingvar Eide and Kolbjørn Zahlsen

SECTION X ARCHAEOLOGY 763

35 Mass Spectrometry in Archaeology 765
Robert Hedges and James McCullagh

36 Archaeometric Data from Mass Spectrometric Analysis of Organic Materials: Proteins, Lipids, Terpenoid Resins, Lignocellulosic Polymers, and Dyestuff 797
Maria Perla Colombini, Francesca Modugno, and Erika Ribechini

37 Laser Ablation ICP-MS in Archaeology 829
Hector Neff

38 Spatially Resolved MS in the Study of Art and Archaeological Objects 845
Giuseppe Spoto

39 Laser Ablation–Inductively Coupled Plasma Mass Spectrometry for the Investigation of Archaeological Samples 859
Martín Resano, Esperanza García-Ruiz, and Frank Vanhaecke

SECTION XI SURFACE ANALYSIS 885

40 Mass Spectrometry in Semiconductor Research 887
Stefan Flege and Wolfgang Ensinger

41 Analysis of Thin and Thick Films 943
Philippe Le Coustumer, Patrick Chapon, Agnès Tempez, Yuriy Popov, George Thompson, Igor Molchan, Nicolas Trigoulet, Peter Skeldon, Antonino Licciardello, Nunzio Tuccitto, Ivan Delfanti, Katrin Fuhrer, Marc Gonin, James Whitby, Markus Hohl, Christian Tanner, Nerea Bordel Garcia, Lara Lobo Revilla, Jorge Pisonero, Rosario Pereiro, Cristina Gonzalez Gago, Alfredo Sanz Medel, Mihai Ganciu Petcu, Ani Surmeian, Constantin Diplasu, Andreea Groza, Norbert Jakubowski, Roland Dorka, Stela Canulescu, Johann Michler, Philippe Belenguer, Thomas Nelis, Abdellatif Zahri, Philippe Guillot, Laurent Thérèse, Arnaud Littner, Richard Vaux, Julien Malherbe, Frédéric Huneau, Fred Stevie, and Hugues François-Saint-Cyr

42 SIMS for Organic Film Analysis 961
Taoufi q Mouhib and Arnaud Delcorte

43 Ceramics: Contribution of Secondary Ion Mass
Spectrometry (SIMS) to the Study of Crystal Chemistry of Mica Minerals 1017
Luisa Ottolini, Emanuela Schingaro, and Fernando Scordari

SECTION XII POLYMERS 1061

44 ETV-ICPMS for Analysis of Polymers 1063
Maite Aramendía Marzo, Martín Resano, and Frank Vanhaecke

45 Polymers 1079
Maurizio S. Montaudo and Salvatore Battiato

46 Mass Spectroscopy in Polymer Research 1107
Jale Hacaloglu and Talat Yalcin

47 Laser Mass Spectrometry Applied to the Analysis of Polymers 1135
Jérôme Bour and David Ruch

SECTION XIII ANALYTICAL TECHNIQUES 1143

48 Measuring Thermodynamic Properties of Metals and Alloys 1145
Evan H. Copland and Nathan S. Jacobson

49 High-Performance Thin-Layer Chromatography–Mass Spectrometry for Analysis of Small Molecules 1181
Gertrud E. Morlock

50 Laser Ionization Mass Spectrometry of Inorganic Ions 1207
Julius Pavlov and Athula B. Attygalle

51 Mass Spectrometry in the SSITKA Studies 1229
L.G. Pinaeva, E.M. Sadovskaya, A.P. Suknev, V.B. Goncharov, and B.S. Bal’zhinimaev

52 Proton Transfer Reaction Mass Spectrometry: Applications in the Life Sciences 1257
Elena Crespo, Marco M.L. Steeghs, Simona M. Cristescu, and Frans J.M. Harren

INDEX 1283