Limited Offer
Save 50% on book bundles
Immediately download your ebook while waiting for your print delivery. No promo code needed.
A Chemometrics Guide for Chromatographers
- 1st Edition, Volume 34 - February 1, 2099
- Author: Gabriel Vivo-Truyols
- Language: English
- Hardback ISBN:9 7 8 - 0 - 4 4 4 - 5 3 2 5 1 - 0
- eBook ISBN:9 7 8 - 0 - 0 8 - 0 9 3 2 7 9 - 8
A Chemometrics Guide for Chromatographers, Volume 33 in the Data Handling in Science and Technology series, helps bring chemometrics and statistics to the chromatographic… Read more
Purchase options
Institutional subscription on ScienceDirect
Request a sales quoteA Chemometrics Guide for Chromatographers, Volume 33 in the Data Handling in Science and Technology series, helps bring chemometrics and statistics to the chromatographic field, with the aim of making the statistical tools understandable and useful for this community. There are excellent textbooks about chemometrics and chromatography available on the market, but none are devoted solely to bringing both fields together in a simple language. The nature of the data arising from chromatography deserves special attention (e.g., data alignment, hyphenation or two-dimensional chromatography) and is thoroughly covered in this comprehensive resource, along with other specialized chapters.
Over recent decades, chemometricians have been busy developing algorithms and smart statistical techniques to (i) Optimize analytical instruments and (ii) Extract the maximum information out of the data generated by the instruments. It is no longer possible for separation scientists and chemometricians to work in isolation, as both spheres of knowledge must go hand-in-hand.
- Bridges the gap between analytical chemistry and chemometrics
- Provides an overview of the data that arises from chromatography (i.e., data alignment, hyphenation or two-dimensional chromatography)
- Looks at how chemometrics can enhance chromatographic techniques
The chromatographic community, Students and researchers in both chemometrics and chromatography, workers in the pharmaceutical, oil and food industry, In research, life sciences and drug discovery
1. Introduction to chemometrics
- Mathematical background.
- Some basic chemometrics terminology.
- Order of instruments. First-, second- and third-order advantages.
2. Introduction to chromatography
- Retention models.
- Chromatography modes.
- Plate model.
- Non-linear effects. Peak shapes and peak models.
- Peak capacity.
- Multi-dimensional separations.
3. Chromatographic system optimisation (efficiency, time, and peak capacity optimisation)
- Experimental design and optimisation.
- Objectives of analysis:
Target-compounds analysis
Group-type analysis
Classification and fingerprinting
Exploration
- Sample dimensionality. Types of samples. Complexity.
- Davis-Giddings theory of component overlap. Peak capacity.
- Stationary phase characterisation. Classification of stationary phases. Orthogonality.
- Multi-objective optimisation. Pareto analysis. Pope plots
Ultra-high pressure chromatography. Benefits
Monolithic columns. Benefits.
4. Chromatographic selectivity optimisation (retention time optimisation)
- Retention models.
- Mechanistic retention models
- Chromatographic optimisation functions
Isocratic
Gradient
5. Signal pre-processing in chromatography
- Base-line correction.
- Signal enhancement : Savitzky-Golay, Fourier transform, wavelet transform.
- The problem of retention time shifts: alignment and warping.
- Mass spectrometric detectors: data binning.
6. Peak detection and quantitification of resolved peak
- Peak detection in 1D chromatography:
Filters
Derivatives
- Peak detection in multi-channel chromatography.
- Quantification with non-linear detectors (e.g., ELSD).
7. Peak fitting with single-channel detection
- Peak models.
- Fitting algorithms.
8. Peak resolution for multi-channel detection
- Iterative methods: Multivariate-curve resolution and related techniques (ALS, PARAFAC).
- Non-iterative methods: GRAM and related techniques
- Simultaneous analysis of multiple chromatographic runs
9. Chemometrics and two-dimensional chromatography with single channel detection
- Concept. Peak capacity and orthogonality (see also chapters 2/3).
- Peak detection in 2D chromatography
- Quantification of resolved peaks
- Quantificaiton of unresolved peaks. Multivariate techniques
- Resolution in 2D chromatography
10. Chemometrics and two-dimensional chromatography and multichannel detection
- Detection
- Classification
- Quantification
11. Fingerprinting and pattern recognition in chromatography
- Concept
- Unsupervised pattern recognition
- Supervised pattern recognition
12. Appendix
- Available software
- Current and future perspectives
- Mathematical background.
- Some basic chemometrics terminology.
- Order of instruments. First-, second- and third-order advantages.
2. Introduction to chromatography
- Retention models.
- Chromatography modes.
- Plate model.
- Non-linear effects. Peak shapes and peak models.
- Peak capacity.
- Multi-dimensional separations.
3. Chromatographic system optimisation (efficiency, time, and peak capacity optimisation)
- Experimental design and optimisation.
- Objectives of analysis:
Target-compounds analysis
Group-type analysis
Classification and fingerprinting
Exploration
- Sample dimensionality. Types of samples. Complexity.
- Davis-Giddings theory of component overlap. Peak capacity.
- Stationary phase characterisation. Classification of stationary phases. Orthogonality.
- Multi-objective optimisation. Pareto analysis. Pope plots
Ultra-high pressure chromatography. Benefits
Monolithic columns. Benefits.
4. Chromatographic selectivity optimisation (retention time optimisation)
- Retention models.
- Mechanistic retention models
- Chromatographic optimisation functions
Isocratic
Gradient
5. Signal pre-processing in chromatography
- Base-line correction.
- Signal enhancement : Savitzky-Golay, Fourier transform, wavelet transform.
- The problem of retention time shifts: alignment and warping.
- Mass spectrometric detectors: data binning.
6. Peak detection and quantitification of resolved peak
- Peak detection in 1D chromatography:
Filters
Derivatives
- Peak detection in multi-channel chromatography.
- Quantification with non-linear detectors (e.g., ELSD).
7. Peak fitting with single-channel detection
- Peak models.
- Fitting algorithms.
8. Peak resolution for multi-channel detection
- Iterative methods: Multivariate-curve resolution and related techniques (ALS, PARAFAC).
- Non-iterative methods: GRAM and related techniques
- Simultaneous analysis of multiple chromatographic runs
9. Chemometrics and two-dimensional chromatography with single channel detection
- Concept. Peak capacity and orthogonality (see also chapters 2/3).
- Peak detection in 2D chromatography
- Quantification of resolved peaks
- Quantificaiton of unresolved peaks. Multivariate techniques
- Resolution in 2D chromatography
10. Chemometrics and two-dimensional chromatography and multichannel detection
- Detection
- Classification
- Quantification
11. Fingerprinting and pattern recognition in chromatography
- Concept
- Unsupervised pattern recognition
- Supervised pattern recognition
12. Appendix
- Available software
- Current and future perspectives
- No. of pages: 460
- Language: English
- Edition: 1
- Volume: 34
- Published: February 1, 2099
- Imprint: Elsevier Science
- Hardback ISBN: 9780444532510
- eBook ISBN: 9780080932798
GV
Gabriel Vivo-Truyols
Dr. Vivó-Truyols (HIMS, University of Amsterdam) has experience with the group of Prof. Massart (FABI, Free University of Brussels), and is currently working as a chemometrician embedded in a chromatographic group.
Affiliations and expertise
HIMS, University of Amsterdam, The Netherlands