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Anthropic Awareness - 1st Edition - ISBN: 9780124199637, 9780124199798

Anthropic Awareness

1st Edition

The Human Aspects of Scientific Thinking in NMR Spectroscopy and Mass Spectrometry

Author: Csaba Szantay, Jr.
Hardcover ISBN: 9780124199637
eBook ISBN: 9780124199798
Imprint: Elsevier
Published Date: 22nd June 2015
Page Count: 464
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Anthropic Awareness: The Human Aspects of Scientific Thinking in NMR Spectroscopy and Mass Spectrometry blends psychology, philosophy, physics, mathematics, and chemistry, describing a human-centered philosophy of the essence of scientific thinking in the natural sciences and in everyday life.

It addresses the reasons why we are prone to make errors in our conclusions and how to avoid such mistakes, also exploring a number of the "mental traps" that can lead to both individual mistakes and mass misconceptions.

The book advocates that by understanding the nature of these mental traps we can adopt tactics to safely evade them. It includes Illustrative examples of common scientific misunderstandings and mental traps in both the theory and real-life application of NMR spectroscopy and mass spectrometry.

Key Features

  • Provides strategies on how to deal with molecular challenges and instrument limitations
  • Presents multiple applications of small molecule structure elucidation using NMR, MS, IR, and UV
  • Explores critical topics, including anthropic awareness (AA), NMR Spectroscopy, mass spectrometry, scientific thinking, and more
  • Includes tactics on how to Improve quality control and data interpretation skills while minimizing data analysis time and increasing confidence in results
  • Presents coverage on tactics to optimize experimental NMR parameters and enhance NMR vocabulary


Scientists working in industry and academia in the areas of drug discovery and natural product research, consumer products, food science, forensics, and cosmetics (including but not limited to analytical, organic and medicinal chemists), and graduate-level students in chemistry.

Table of Contents

    <li>Preface</li> <li>Editor&#x2019;s Personal Acknowledgments</li> <li>Part I: &#x201C;Anthropic Awareness (AA)&#x201D; (Mind Your Mind!)<ul><li>Chapter 1: The Philosophy of &#x201C;Anthropic Awareness&#x201D; in Scientific Thinking<ul><li>Abstract</li><li>Acknowledgments</li><li>1.1 Introduction</li><li>1.2 The Pillars</li><li>1.3 Mental Traps (Mind Your Mind!)</li><li>1.4 Summary</li></ul></li></ul></li> <li>Part II: AA in Why-Science: Examples from NMR Theory (If you Think you Know NMR, Think Again&#x2026;)<ul><li>Chapter 2: An &#x201C;Anthropically&#x201D; Flavored Look at Some Basic Aspects of NMR Spin Physics Using a Classical Description<ul><li>Abstract</li><li>Acknowledgments</li><li>2.1 Introduction</li><li>2.2 Introductory Thoughts on the Characteristics of NMR Theory</li><li>2.3 Classical Portrayal of an Individual Spin</li><li>2.4 Classical Portrayal of the Macroscopic Magnetization</li><li>2.5 Preliminary Comments on the Quantum-Mechanical Description of Magnetic Resonance</li><li>2.6 Summary</li></ul></li><li>Chapter 3: The Ups and Downs of Classical and Quantum Formulations of Magnetic Resonance<ul><li>Abstract</li><li>Acknowledgments</li><li>3.1 Introduction</li><li>3.2 Quantum Mechanics in General</li><li>3.3 Misconceptions in NMR Introductions</li><li>3.4 Where Did It Go Wrong?</li><li>3.5 A Limited Introduction to Classical and Quantum Mechanics</li><li>3.6 Indeterminism vs. Uncertainty and the Role of Measurement</li><li>3.7 The Role of Eigenstates in Single-Particle Measurements</li><li>3.8 Entanglement</li><li>3.9 Superpositions</li><li>3.10 The Missing Role of Eigenstates in Ensemble Measurements</li><li>3.11 The Role of Eigenstates in Mathematical Descriptions</li><li>3.12 Visualization of Spin Distributions</li><li>3.13 Thermal Equilibrium</li><li>3.14 Classical Eigenstates, Resonance, and Couplings</li><li>3.15 The Eigenmode Structure for Nuclear Excitation</li><li>3.16 <i>J</i>-Coupling</li><li>3.17 The Aftermath</li></ul></li><li>Chapter 4: The RF Pulse and the Uncertainty Principle<ul><li>Abstract</li><li>Acknowledgment</li><li>4.1 Introduction</li><li>4.2 Nomenclature</li><li>4.3 &#x201C;Enhanced&#x201D; Fourier Transform Equations</li><li>4.4 Uncertainty Principle(s)</li><li>4.5 Summary</li></ul></li><li>Chapter 5: On the Nature of the RF Driving Field in NMR (with a Lookout on Optical Rotation)<ul><li>Abstract</li><li>Acknowledgments</li><li>5.1 Introduction</li><li>5.2 Analysis of the &#x201C;Decompositional Argument&#x201D; for the NMR RF Field</li><li>5.3 Analysis of the &#x201C;Decompositional Argument&#x201D; for Optical Rotation</li><li>5.4 Summary</li></ul></li></ul></li> <li>Part III: AA in What-Science: Small-Molecule Structure Elucidation by NMR and MS (Are you Sure you have Found the Correct Structure and not an Apparently Correct Structure?)<ul><li>Chapter 6: An &#x201C;Anthropic&#x201D; Modus Operandi of Structure Elucidation by NMR and MS<ul><li>Abstract</li><li>Acknowledgments</li><li>6.1 Introduction</li><li>6.2 An &#x201C;Anthropic&#x201D; Look at Structure Elucidation</li><li>6.3 &#x201C;Anthropic&#x201D; Structure Elucidation in Practice</li><li>6.4 Summary</li></ul></li><li>Chapter 7: NMR Methodological Overview<ul><li>Abstract</li><li>Acknowledgments</li><li>7.1 Introduction</li><li>7.2 One-Dimensional (1D) NMR Measurements</li><li>7.3 Two-Dimensional (2D) Methods</li><li>7.4 An NMR-Based Strategy for the Structure Elucidation of Small Molecules</li><li>7.5 Diffusion-Ordered Spectroscopy (DOSY)</li><li>7.6 Summary</li></ul></li><li>Chapter 8: MS Methodological Overview<ul><li>Abstract</li><li>Acknowledgments</li><li>8.1 Introduction</li><li>8.2 MS Basics</li><li>8.3 The Evolution of MS Instrumentation in Structure Elucidation</li><li>8.4 Principles and Pitfalls of Mass Spectrum Interpretation</li><li>8.5 MS-Based Structure Investigation Approaches Applied for Small Molecules</li><li>8.6 Conclusions</li></ul></li><li>Chapter 9: Computer-Assisted Structure Elucidation in NMR<ul><li>Abstract</li><li>Acknowledgments</li><li>9.1 Introduction</li><li>9.2 Introduction to CASE Systems</li><li>9.3 Structure Elucidation Strategy Used by CASE Software</li><li>9.4 Motivation for Developing CASE Systems</li><li>9.5 Examples</li><li>9.6 Conclusions</li></ul></li><li>Chapter 10: Structure Elucidation of a Mysterious Trace Component of Ulipristal Acetate<ul><li>Abstract</li><li>Acknowledgments</li><li>10.1 Introduction</li><li>10.2 The Winding Road to Identifying d-ULIPA</li><li>10.3 Conclusions</li></ul></li><li>Chapter 11: The Adventurous Discovery of the Structure of a Novel Vincristine Impurity<ul><li>Abstract</li><li>Acknowledgments</li><li>11.1 Introduction</li><li>11.2 Structure Elucidation of a Novel Vincristine Impurity</li><li>11.3 Conclusions</li></ul></li><li>Chapter 12: An Elusive Degradation Product of Ziprasidone<ul><li>Abstract</li><li>Acknowledgments</li><li>12.1 Introduction</li><li>12.2 The Path Toward the Structural Hypotheses</li><li>12.3 The Hunt for That Elusive <sup>13</sup>C NMR Line</li><li>12.4 Acidic Decomposition as an Additional Proof of the Proposed Structure</li><li>12.5 Conclusions</li></ul></li><li>Chapter 13: The Case of an Emotion- and Emotycs-Laden Structure Determination of a Small Synthetic Molecule with an Unexpected Structure<ul><li>Abstract</li><li>Acknowledgments</li><li>13.1 Introduction</li><li>13.2 Our Surprising Encounter with Compound 13.1</li><li>13.3 Conclusions</li></ul></li><li>Chapter 14: Self-Induced Recognition of Enantiomers (SIRE) in NMR Spectroscopy<ul><li>Abstract</li><li>Acknowledgments</li><li>14.1 Introduction</li><li>14.2 A Puzzling Structural Problem</li><li>14.3 Understanding SIRE</li><li>14.4 Conclusions</li></ul></li><li>Chapter 15: Believe It or Not: Carbon Protonation of the Pyrimidine Ring<ul><li>Abstract</li><li>Acknowledgments</li><li>15.1 Introduction</li><li>15.2 The Chemical Background and a False Structural Hypothesis</li><li>15.3 Stage 1: A Hunch</li><li>15.4 Stage 2: Molecular and Spectral Symmetry</li><li>15.5 Stage 3: Believe It or Not: Carbon Protonation</li><li>15.6 Stage 4: The &#x201C;Geminal&#x201D; Structure</li><li>15.7 Stage 5: Assignment of the <i>E</i> and <i>Z</i> Isomer</li><li>15.8 Stage 6: Rationalization of the Carbon-Protonated Pyrimidine Structure</li><li>15.9 Aftermath</li><li>15.10 Conclusions and Summary</li></ul></li></ul></li> <li>Epilogue</li> <li>Index</li>


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© Elsevier 2015
22nd June 2015
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About the Author

Csaba Szantay, Jr.

Csaba Szantay, Jr.

Csaba Szántay, Jr. was born in Budapest, Hungary, but partly attended elementary school in Bufffalo, NY, USA. He obtained an MSc degree in organic chemistry from the Budapest University of Technology and Economics in 1982 with his final thesis involving the methodology and use of NMR spectroscopy. Subsequently, he became a PhD research fellow in Prof. Gábor Tóth’s NMR laboratory at the Department of Analytical Chemistry, Budapest University of Technology and Economics, and obtained his PhD in 1986 in NMR. After that, he worked as a postdoctoral fellow in the NMR laboratory of the University of Leeds, UK. Having returned to Hungary in 1989, he became a member of the NMR team of the Spectroscopic Research Division of the Hungarian pharmaceutical company Gedeon Richter Plc. He was promoted as head of the Division in 1994 and has been in this position since then. He has also maintained a teaching position at the Budapest University of Technology and Economics. He received a “Candidatura” degree in 1991 and a “Doctor of Sciences” degree in 2000 from the Hungarian Academy of Sciences for his work in NMR spectroscopy. In 2003, he was became a Private Professor at the Budapest University of Technology and Economics. Besides holding several positions in various scientific committees, he is on the Editorial Board of the journal Concepts in Magnetic Resonance and is currently the president of the Hungarian NMR Discussion Group of the Hungarian Academy of Sciences. Along with his managerial duties, his main fields of research interests are the structure elucidation of organic molecules and the theoretical aspects of NMR. He is the author/co-author of more than 100 papers published in international scientific journals.

Affiliations and Expertise

Gedeon Richter Chemical Works, Budapest, Hungary


"Reading this book made me even more aware of how much caution one needs to exercise to avoid confirming what one wants to believe…an excellent lesson for everyone in science, although admittedly people working in synthesis and/or structure elucidation will be the ones appreciating it the most." --Analytical and Bioanalytical Chemistry

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