A work on nonsubstituted cyclodextrins does illustrate persuasively the applicability of our innovative stochastic dynamic formulas connecting among measurable outcome intensity, analyte concentration in solution, the temperature and molecular properties to quantify and determine 3D structurally analytes. They bridge the gap between theory and experiment, in developing highly selective, sensitive, accurate and precise methods for quantification and exact 3D structural analytes by mass spectrometry.
Inhaltsverzeichnis (Table of Contents)
- PREFACE
- ACKNOWLEDGMENTS
- ABBREVIATIONS
- 1. INTRODUCTION
- 2. EXPERIMENTAL
- 2.1. Materials and methods
- 2.2. Sample preparation for ESI- and APCI-MS measurements
- 2.3. Determination of statistical parameters accuracy and precision
- 2.4. Determination of statistical parameters repeatability and reproducibility
- 2.5. Chemometrics
- 2.6. Theory/computations
- 2.6.1. Stochastic dynamic theory and model formulas
- 2.6.2. Quantum chemical computations
- 2.7. Experimental design
- 3. RESULTS
- 3.1. Figures of merit
- 3.2. Mass spectrometric data
- 3.2.1. Assignment of fragment ions of randomly acetylated Ac-ß- and Ac-y- cyclodextrins
- 3.2.1.1. Fragment ions within low m/z-values
- 3.2.1.2. Fragment ions within high m/z-values
- 3.2.1.2.1. Self-associates of nonsubstituted cyclodextrins
- 3.2.1.2.2. Self-associates of randomly acetylated cyclodextrins
- 3.2.1. Assignment of fragment ions of randomly acetylated Ac-ß- and Ac-y- cyclodextrins
Zielsetzung und Themenschwerpunkte (Objectives and Key Themes)
This work utilizes a stochastic dynamic approach to study randomly acetylated derivatives of ß- and y-cyclodextrins and their self-associates. The main objective is to connect measurable outcome intensity, analyte concentration, temperature, and molecular properties to quantify and determine 3D structural analytes. This involves exploring the applicability of the theoretical framework previously used for nonsubstituted cyclodextrins, but now considering the more complex nature of the acetylated derivatives and their interactions.
- Stochastic dynamic theory and model formulas for complex macromolecular structures
- Analysis of randomly acetylated cyclodextrins and their self-associates
- Mass spectrometric characterization of fragment ions and their assignments
- Exploration of the relationship between statistical parameters and diffusion parameters
- Application of quantum chemical computations to complement experimental findings
Zusammenfassung der Kapitel (Chapter Summaries)
The preface introduces the concept of stochastic dynamic formulas as applied to cyclodextrins, highlighting their potential in developing highly selective, sensitive, and precise methods for analyte quantification. The work aims to extend this framework to the more complex realm of randomly acetylated cyclodextrin derivatives.
Chapter 1 presents a detailed introduction to cyclodextrins, their properties, and their potential applications. It discusses the importance of understanding the complex interactions and structural dynamics of acetylated cyclodextrins. Chapter 2 focuses on the experimental methodology employed in the study, outlining the materials, sample preparation, and data acquisition techniques used for mass spectrometry analysis. It details the specific methods used to determine statistical parameters, including accuracy, precision, repeatability, and reproducibility. Chapter 2 also includes theoretical computations based on stochastic dynamic theory and quantum chemical modeling, which are used to support the experimental findings. The final section of Chapter 2 outlines the experimental design, including the variables and controls employed to ensure the validity of the results.
Chapter 3 presents the results obtained from the study. It starts with a discussion of the figures of merit for the mass spectrometric analysis, providing an assessment of the method's performance. The main focus of Chapter 3 is on the analysis of the mass spectrometric data, particularly the identification and assignment of fragment ions produced from randomly acetylated cyclodextrins. Chapter 3 also delves into the analysis of self-associates of both nonsubstituted and acetylated cyclodextrins, exploring their structural characteristics and interactions.
Schlüsselwörter (Keywords)
Mass Spectrometry, Cyclodextrins, Random Acetylation, Self-Association, Stochastic Dynamic Theory, Fragment Ions, Quantum Chemical Computations, Structural Analysis, Molecular Properties, Analyte Quantification, ESI-MS, APCI-MS.
- Citar trabajo
- Prof. Dr. Bojidarka Ivanova (Autor), Michael Spiteller (Autor), 2020, Mass spectrometric study of randomly acetylated cyclodextrins and their associates. A stochastic dynamic approach, Múnich, GRIN Verlag, https://www.grin.com/document/925353
