عنوان

Software-assisted method development in high performance liquid chromatography /

1786345463

1786345471

9781786345462

9781786345479

1786345455

9781786345455

Software-assisted method development in high performance liquid chromatography /

[Book]

editors, Szabolcs Fekete (University of Geneva, Switzerland), Imre Molnar (Institute of Applied Chromatography, Berlin, Germany).

Hackensack, NJ :

World Scientific Publishing Europe Ltd.,

[2019]

1 online resource

Includes bibliographical references and index.

Intro; Contents; Preface; About the Authors; List of Abbreviations and Symbols; 1. Introduction: The First Steps of Method Development in Liquid Chromatography; 1.1 Introduction; 1.2 Modeling Alternatives; 1.3 What is the Purpose of Method Development?; 1.4 How to Select the Most Important Method Variables?; 1.5 Who Should Read this Book?; References; 2. HPLC Method Development by QbD Compatible Resolution Modeling (DryLab4); 2.1 Introduction; 2.2 The Basics of DryLab Software; 2.3 Building up a Retention Model and Design Space in DryLab; 2.3.1 Data input; 2.3.2 Design of experiments (DoE)

2.3.3 Column data; 2.3.4 Instrument data; 2.3.5 Eluent data; 2.3.6 Creation of experimental data; 2.4 Peak Tracking; 2.4.1 Experimental prerequisites; 2.4.2 Dealing with the data table; 2.4.3 Mass spectrometry-supported peak tracking; 2.5 Model Calculations and Validation; 2.5.1 Calculation and visualization of the resolution cube; 2.5.2 Validation of the model; 2.5.3 Robustness calculations: How successful is the method in routine QC work?; 2.5.4 Complete method knowledge management; 2.6 Working with DryLab; 2.6.1 Running the first experiments

2.6.2 Selecting a retention model (experimental design); 2.6.3 Performing a 3D optimization (tG-T-pH/tC model); 2.6.4 Evaluating method robustness; 2.7 Method Transfer; References; 3. ChromSword : Software for Method Development in Liquid Chromatography; 3.1 Introduction; 3.2 Automated Method Development; 3.2.1 Instrument control and software configurations; 3.2.2 Strategies of automated method development; 3.2.3 Automated method screening with ChromSwordAuto Scout; 3.2.4 Automated model-based method optimization with ChromSwordAuto Developer; 3.2.4.1 Method development for large molecules

3.2.5 Automated robustness studies and statistical DoE with ChromSword AutoRobust; 3.2.5.1 Selection of the factors; 3.2.5.2 Selection of the experimental design; 3.2.5.3 Definition of the levels for the factors; 3.2.5.4 Creation of the experimental set-up; 3.2.5.5 Execution of experiments; 3.2.5.6 Calculation of effects and response determined; 3.2.5.7 Numerical and graphical analysis of the effects; 3.2.5.8 Improving the performance of the method; 3.3 Computer-assisted Method Development; 3.3.1 Concepts and procedures for developing HPLC methods; 3.3.2 Retention models

3.3.3 Procedure for optimizing pH in RPLC; 3.3.3.1 Polynomial models; 3.3.3.2 Fit pKa optimizing procedure; 3.3.4 Optimization of NPLC methods; 3.3.5 Optimization of IEX methods; 3.3.6 Optimization of the temperature; 3.3.7 Optimization of the gradient; 3.3.8 Optimizing two variables simultaneously; 3.3.9 Simultaneous optimization of a gradient profile and temperature; 3.3.10 Optimization of separation using supervised machine learning; 3.3.11 Column coupling; 3.4 Conclusions; References; 4. Intelligent Systems to Predict Retention from Molecular Properties for Reversed-phase HPLC Separations

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"This handbook gives a general overview of the possibilities in recent developments in chromatographic retention modeling. As a result of the latest developments in modeling software, several new features are now accessible, opening a new level in HPLC method development. Many of these current possibilities in software assisted liquid chromatographic method modeling for analytical purposes are presented. Several modes of chromatography, including Reversed-Phase Liquid Chromatography (RPLC), Ion Exchange Chromatography (IEX), Hydrophobic Interaction Chromatography (HIC), and Hydrophilic Interaction Liquid Chromatography (HILIC) are explained in detail. For all these chromatographic modes, the most important variables for tuning retention and selectivity are exposed. Beside the industrial and practical benefits of retention modeling, the possibilities in teaching and education are also illustrated. Finally, numerous representative industrial examples are shown, to highlight the benefits, time and cost savings offered by state-of-the-art software assisted HPLC method development."--Publisher's website.

Software-assisted method development in high performance liquid chromatography.

9781786345455

Chromatographic analysis-- Data processing.

Liquid chromatography.

Chromatographic analysis-- Data processing.

Liquid chromatography.

SCIENCE-- Chemistry-- Analytic.

SCI-- 013010

Fekete, Szabolcs, (Chemist)

Molnár, Imre,1943-

20200823054915.0

pn

[Book]

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