Integrated Experimental–Computational Approaches for Analytical Method Development in Mass Spectrometry and Supramolecular Chemistry
- 발행기관 서강대학교 일반대학원
- 지도교수 오한빈
- 발행년도 2026
- 학위수여년월 2026. 2
- 학위명 박사
- 학과 및 전공 일반대학원 화학과
- 실제URI http://www.dcollection.net/handler/sogang/000000082243
- UCI I804:11029-000000082243
- 본문언어 영어
- 저작권 논문은 저작권에 의해 보호받습니다.
목차
List of Tables and Figures ⅲ
Abstract ⅵ
Chapter 1. Introduction: Rationale and Scope for a Integrating Experimental, Computational, and Software-Assisted Analyses 1
1.1. Screening of Unknown Controlled Substances Using High-Resolution LC–MS/MS and AI-Driven Software 2
1.2. Computational Interpretation of TEMPO-based FRIPS MS Fragmentation in Antibody Sequencing 3
1.3. Correlating Gas- and Solution-Phase Host–Guest Structures via ¹⁹F-NMR and DFT Calculations 6
1.4. Tables and Figures 8
Chapter 2. AI-SNPS2: A Multi-Layered LC-MS/MS Platform Integrating Molecular Networking and Retention Time Prediction for Identifying Controlled and New Psychoactive Substances 12
Abstract 13
2.1. Introduction 14
2.2. Experimental Section 16
2.3. Computations 18
2.4. Results and Discussion 21
2.5. Conclusions 30
2.6. Tables and Figures 31
2.7. Supporting Information 55
Chapter 3. Sequencing of Monoclonal Antibodies Using Free Radical Initiated Peptide Sequencing mass spectrometry (FRIPS MS) and FRIPS Mass Calculator 63
Abstract 64
3.1. Introduction 65
3.2. Experimental Section 67
3.3. Results and Discussion 70
3.4. Conclusions and Outlook 74
3.5. Tables and Figures 76
Chapter 4. Probing the hydroxyl in [2,2,2]-cryptand/KF/choline chloride non-covalent host-guest complex in solution by 19F-NMR spectroscopy: structural correlation and thermodynamic reversal of host-guest configurations in solution and in the gas phase 81
Abstract 82
4.1. Introduction 83
4.2. Experimental Section 85
4.3. Results and Discussion 86
4.4. Conclusions 90
4.5. Tables and Figures 92
Chapter 5. References 105
