Sift-Ms : From Method Concept to Routine Analysis.

Format:

Book

Author/Creator:

Langford, Vaughan S.

Contributor:

Perkins, Mark J.

Spaněl, Patrik.

Series:

Practical and Technical Guides for Laboratory-Based Chemists Series

Practical and Technical Guides for Laboratory-Based Chemists Series ; v.Volume 2

Language:

English

Subjects (All):

Mass spectrometry.

Analytical chemistry.

Physical Description:

1 online resource (0 pages)

Edition:

1st ed.

Place of Publication:

Cambridge : Royal Society of Chemistry, The, 2025.

Summary:

This book addresses the need for a reference work applying the SIFT-MS technique and providing the necessary scientific understanding required for the reader to identify existing and new methods, develop best-practice and effectively evaluate the data generated, optimise and validate methods, and utilise them in routine analysis.

Contents:

Cover

Copyright

Foreword

Preface

Acronyms and Symbols

Contents

Chapter 1 Introduction

1.1 What Is Selected Ion Flow Tube Mass Spectrometry (SIFT-MS)?

1.2 SIFT-MS Complements Established Chromatographic Techniques

1.3 Breadth of Application of SIFT-MS

1.4 How This Book Is Structured

References

Part 1: Foundations of SIFT-MS

Chapter 2 The Principles of the SIFT-MS Technique

2.1 An Overview of the SIFT-MS Technique

2.1.1 Zone 1: Reagent Ion Generation and Selection

2.1.2 Zone 2: Analyte Ionisation

2.1.3 Zone 3: Mass Spectrometric Detection

2.2 An Introduction to SIFT-MS Instrumentation

2.3 SIFT-MS Breadth of Analysis: Soft Chemical Ionisation Using Ion-Molecule Reactions

2.3.1 Why These Eight Reagent Ions in SIFT-MS?

2.3.2 The Most Common Ion-Molecule Reaction Mechanisms in SIFT-MS

2.3.2.1 Proton Transfer

2.3.2.2 Electron Transfer

2.3.2.3 Dissociative Electron Transfer (DET)

2.3.2.4 Association

2.3.2.5 Hydride Abstraction

2.3.2.6 Proton Abstraction

2.3.2.7 Hydrogen Atom Transfer

2.3.2.8 Displacement and Elimination

2.3.2.9 Associative Detachment

2.3.3 Reaction Mechanisms and Functional Groups

2.3.4 More Advanced Aspects of Ion-Molecule Reactions

2.3.4.1 Multiple Reaction Channels

2.3.4.2 Isotopologues

2.3.4.3 Secondary Reactions

2.3.4.4 Reagent Ions: Their Hydrates and Isotopologues

2.3.4.5 Carrier Gas and Matrix Perturbations

2.4 SIFT-MS Specificity: Ion-Molecule Reactions Plus Mass Spectrometry

2.4.1 Multiple Reagent Ions and Multiple Ionisation Mechanisms

2.4.2 Consistent, Ultra-soft Chemical Ionisation of Analytes

2.4.3 Mass Spectrometry and Detection

2.4.4 The Limits of SIFT-MS Specificity

2.5 SIFT-MS Quantitation

2.5.1 Concentration Units in SIFT-MS Analysis

2.5.2 Quantitation Using First Principles.

2.5.3 Quantitation Using Conventional Calibration Curves

2.5.4 Quantitation Using Other Calibration Approaches

2.5.4.1 Certified Gas Standards

2.5.4.2 Permeation Tubes

2.5.4.3 Syringe Injection

2.5.4.4 Total Vaporisation Technique (TVT)

2.5.4.5 Partitioning from Headspace

2.5.5 Ion Signals, Sensitivity, Limit of Detection, and Limit of Quantitation in SIFT-MS

2.5.5.1 Signal and Signal Noise in SIFT-MS

2.5.5.2 Sensitivity

2.5.5.3 Determination of Limits of Detection and Quantitation

2.5.6 Reporting SIFT-MS Measurements

2.6 The SIFT-MS Compound Library

2.6.1 Overview of the SIFT-MS Library

2.6.2 Creating New Library Entries

2.6.3 Customising Library Entries

2.6.4 Routine Analysis and the SIFT-MS Library

2.7 Principles of SIFT-MS Method Development

2.7.1 SIFT-MS Method Development: The Fundamentals

2.7.1.1 Instrument Configuration

2.7.1.1.1 Instrument Sensitivity and m/z Range

2.7.1.1.2 Ion Source

2.7.1.1.3 Sample Delivery

2.7.1.1.4 Carrier Gas

2.7.1.2 Sample Matrix

2.7.1.3 Analytes: Specificity and Sensitivity

2.7.1.4 Measurement Time and Response

2.7.2 Method Development for Full Scan Mode Analysis

2.7.3 Method Development for Selected Ion Monitoring (SIM) Mode Analysis

2.7.3.1 Selection of Sensitive Reagent Ion-Product Ion Pairs

2.7.3.2 Resolving Target Compounds

2.7.3.3 Instrument Parameter Selection

2.7.3.4 Testing and Refining the Method

2.7.4 Advanced Aspects of SIM Method Development

2.7.4.1 Secondary Chemistry: Considerations in Method Development

2.7.4.2 Interference from Isotopologues

2.7.4.3 Interference from Minor Product Ions and Slow Reacting Species at High Concentrations

2.7.4.4 Overcoming Interference by Using Subtraction

2.7.4.4.1 Subtraction Approaches

2.7.4.4.2 Primary Ion Interferences

2.7.4.4.3 Linear Combination.

2.7.4.4.4 Non-resolvable Interference

2.8 Summary

Chapter 3 SIFT-MS Data Analysis

3.1 Quality Assuring SIFT-MS Data

3.1.1 General Instrument and Analytical Schedule Considerations

3.1.2 Full Scan Mode Data

3.1.2.1 Q1: Is Complete Loss of Reagent Ion Signal Evident in Any Data?

3.1.2.2 Q2: Are Product Ion Signals Visible in the Data?

3.1.2.3 Q3: Are the Reagent Ions Contributing the Most Intense Signals?

3.1.2.4 Q4: Are Measured Signals Stable on the Timescale of a Full Scan Cycle?

3.1.2.5 Q5: Are Reagent Ion Signals Stable from Run to Run?

3.1.2.6 Q6: Is There Any Evidence of Carryover?

3.1.2.7 Q7 (Optional): How Much Secondary Chemistry is Evident in the Samples?

3.1.2.8 Summary

3.1.3 Selected Ion Monitoring (SIM) Mode Data

3.1.3.1 Q1: Are Concentrations Reported for Analytes Expected to Be Present?

3.1.3.2 Q2: Are Any Compounds Reporting High (or Very High) Concentrations?

3.1.3.3 Q3: Is Complete Loss of Reagent Ion Signal Evident in Any Data?

3.1.3.4 Q4: Is There Excessive Drift in, or Noise on, the Reagent Ion Signal?

3.1.3.5 Q5: Are Analyte Concentrations in the Ranges Expected?

3.1.3.6 Q6: Is There Any Evidence of Carryover?

3.1.3.7 Summary

3.2 Analysis of Full Scan Mode Data

3.2.1 Compound Identification

3.2.1.1 Practical Advice for Effective Compound Identification

3.2.1.2 Procedure for Compound Identification

3.2.1.3 Examples of Compound Identification

3.2.1.4 Practical Advice for Compound Identification Using SIFT-MS

3.2.2 Applications of Full Scan Mode

3.2.2.1 Matrix Evaluation in Method Development

3.2.2.2 Troubleshooting Outlier Samples

3.2.2.3 Continuous Monitoring Using Full Scan Mode

3.2.2.4 Multivariate Statistics and Longitudinal Studies

3.2.2.5 Adding Compounds to the Library.

3.2.2.6 Calculating Concentrations from Fit-for-purpose Full-scan Data

3.3 Analysis of SIM Data

3.3.1 Applications of SIM Data Acquisition

3.3.1.1 Continuous Monitoring

3.3.1.2 Discrete, "Containerised" Samples

3.3.2 Data Analysis in Method Development

3.3.3 Data Analysis in Routine Analysis

3.3.3.1 Streamlined Data Quality Assurance in Routine Analysis

3.3.3.2 Efficient, Reliable Extraction of Headspace Data

3.3.4 Data Analysis in Research and Development

3.4 Summary

Chapter 4 Sample Preparation and Delivery

4.1 Fundamentals of Effective SIFT-MS Sample Delivery

4.1.1 SIFT-MS Sample Delivery Requirements

4.1.2 SIFT-MS Instrument Sample Inlet Design

4.1.3 Sample Delivery Management for SIFT-MS

4.2 Continuous Sample Analysis

4.2.1 General Principles for Continuous Sample Delivery

4.2.2 Analysing from a Single Sample Stream

4.2.3 Multiport Sampling Systems

4.2.4 Specialised Applications

4.3 Automated Headspace Analysis

4.3.1 Integration of Syringe-injection Autosamplers with SIFT-MS

4.3.1.1 Equipment for Headspace-SIFT-MS

4.3.1.2 Method Development for Automated Headspace-SIFT-MS

4.3.1.2.1 Correction for Dilution in SIFT-MS Sample Inlet

4.3.1.2.2 Correction for Differential Temperature between HS and Syringe

4.3.2 Static Headspace Analysis (SHA)

4.3.2.1 An Overview of SHA-SIFT-MS

4.3.2.2 Method Development for SHA-SIFT-MS

4.3.2.2.1 Incubation Temperature

4.3.2.2.2 Incubation Time

4.3.2.2.3 Volume of Sample

4.3.2.2.4 Matrix Modification

4.3.2.3 Quantitation Approaches for SHA-SIFT-MS

4.3.2.4 Faster Method Development for Headspace Analysis

4.3.3 Multiple Headspace Extraction (MHE)

4.3.3.1 An Overview of MHE-SIFT-MS

4.3.3.2 Method Development for MHE-SIFT-MS

4.3.3.2.1 Method Optimisation

4.3.3.2.2 Calibration.

4.3.3.2.3 Concentration Calculations

4.3.3.3 Improved MHE-SIFT-MS Workflows

4.3.4 The Method of Standard Additions (MoSA)

4.3.4.1 An Overview of MoSA-SIFT-MS

4.3.4.2 Method Development for MoSA-SIFT-MS

4.3.4.3 Improved MoSA Workflows

4.3.5 Continuous Headspace Analysis (CHA)

4.3.5.1 An Overview of CHA-SIFT-MS

4.3.5.2 Equipment and Method Development for CHA-SIFT-MS

4.3.6 A Headspace-SIFT-MS "Toolkit"

4.4 Thermal Desorption (TD)

4.4.1 Instrumentation for Direct-analysis TD-SIFT-MS

4.4.2 Thermal Desorption (TD)-SIFT-MS

4.4.3 Thermal Extraction (TE)-SIFT-MS

4.5 Miscellaneous "Containerised" Analyses

4.5.1 Manual Static Headspace Analysis

4.5.2 Canisters

4.5.3 Gas Sample Bags

4.5.4 Disposable Syringes

4.6 Summary

Chapter 5 Safety, Maintenance, and Troubleshooting

5.1 Instrument Top-level Components

5.1.1 SIFT-MS Instrument

5.1.2 Autosampler

5.2 Safety

5.2.1 Instrument Hazards, Part I: SIFT-MS

5.2.1.1 Electrical Safety

5.2.1.2 Hot Surfaces

5.2.1.3 Microwave and Ultraviolet Radiation

5.2.1.4 Sharp Objects

5.2.1.5 Exhaust Gases

5.2.2 Instrument Hazards, Part II: Robotic Autosampler

5.2.3 Compressed and High-pressure Reticulated Gas Supplies

5.2.4 Solvents, Reagents, and Standards

5.3 Maintenance

5.3.1 User Maintenance

5.3.1.1 Record Keeping for a SIFT-MS Instrument

5.3.1.2 Cleaning the SIFT-MS Instrument

5.3.2 Scheduled Preventative Maintenance

5.4 Troubleshooting

5.4.1 SIFT-MS Instruments

5.4.2 SIFT-MS Instruments with Coupled Autosampler

5.5 Summary

Part 2: Routine Analysis Using SIFT-MS

Chapter 6 Assessing SIFT-MS Method Feasibility (Procedure 1)

6.1 Matrix Compatibility

6.2 Analyte Compatibility

6.3 Suitability of Configuration

6.4 Method Constraints

6.5 Summary

References.

Chapter 7 Preparing the Automated SIFT-MS Instrument for Analysis (Procedure 2).

Notes:

Description based on publisher supplied metadata and other sources.

Part of the metadata in this record was created by AI, based on the text of the resource.

ISBN:

1-83767-792-1

1-83767-791-3

OCLC:

1525621515