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(Download PDF) Chemometrics in Chromatography 1St Edition Lukasz Komsta Online Ebook All Chapter PDF
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Chemometrics in
Chromatography
CHROMATOGRAPHIC SCIENCE SERIES
Editor:
Nelu Grinberg
Founding Editor:
Jack Cazes
Edited by
Łukasz Komsta
Yvan Vander Heyden
Joseph Sherma
MATLAB® is a trademark of The MathWorks, Inc. and is used with permission. The MathWorks does not warrant the accuracy
of the text or exercises in this book. This book’s use or discussion of MATLAB® software or related products does not constitute
endorsement or sponsorship by The MathWorks of a particular pedagogical approach or particular use of the MATLAB® software.
CRC Press
Taylor & Francis Group
6000 Broken Sound Parkway NW, Suite 300
Boca Raton, FL 33487-2742
This book contains information obtained from authentic and highly regarded sources. Reasonable efforts have been made to publish
reliable data and information, but the author and publisher cannot assume responsibility for the validity of all materials or the
consequences of their use. The authors and publishers have attempted to trace the copyright holders of all material reproduced in this
publication and apologize to copyright holders if permission to publish in this form has not been obtained. If any copyright material
has not been acknowledged, please write and let us know so we may rectify in any future reprint.
Except as permitted under U.S. Copyright Law, no part of this book may be reprinted, reproduced, transmitted, or utilized in any
form by any electronic, mechanical, or other means, now known or hereafter invented, including photocopying, microfilming, and
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Trademark Notice: Product or corporate names may be trademarks or registered trademarks, and are used only for identification and
explanation without intent to infringe.
xi
xii Contents
Index...............................................................................................................................................495
Preface
Recalling memories of the near past (1980s), when an average home computer was equipped with
64 or 128 kB of memory together with a CPU clocked with several MHz, one can conclude that 30
years was sufficient time to make the science fiction come true. Nowadays, an average smartphone
has better computational abilities than many scientific supercomputers in the past. Adding to this
fact the development of high-quality open-source software, an average data-handling scientist does
not have to bear many significant costs to perform serious analysis of huge datasets.
Chemometrics, the science related to the systematic optimization of methods and to the analysis
of the gathered data, is at the fingertips of every chromatographer and is not an alien discipline,
made by specialists for highly experienced users. It is a great practical and it helps in chromato-
graphic experimenting, from a proper design of the research projects (reducing the effort and the
costs) to the extraction of hidden information in large datasets collected from modern equipment
with hyphenated detectors.
The proper use of chemometrics requires the understanding of how these methods work. However,
there is no need to dig deeply into the mathematical background, as contemporary chromatographer
do not need to write their own software routines. Compare the situation with using a calculator—
computing a square root does not require the knowledge of how the calculator computes the value,
but one must understand what the square root is and how to use the obtained value in the context of
a given problem. In an analogous way, the researcher cannot treat chemometrics as a “black box”
approach (because this often leads to misuse and errors), but the algorithmic details of the software
can be neglected if the cognitive value of the results is known.
It can be honestly stated that many chromatographers still have some fear about chemometrics
and cannot come to terms with the fact that it became the de facto standard in modern analytical
chemistry. Although several great textbooks on the topic exist, they may be quite huge, they focus on
other domains of application, and they often terrify potential users, who have to read about several
methods (including those applied rarely in chromatography) to make potential connections between
pure theory and chromatographic practice.
These facts were the main impulse to start this book project. Our main goal was to create a book
dedicated to chromatographers, covering the most important chemometric methods that are now also
important from a chromatographer’s point of view, explained in strict connection with chromato-
graphic practice. Although this book is written by specialists, effort was made to explain chemometrics
from the basics, as chromatographers are generally not trained chemometricians.
We hope that the text will be useful for readers that like to use chemometrics in chromatographic
analysis. The book may also be interesting for scientists with some chemometric experience who
want to reread about known methods, but now occasionally seen from a different point of view.
The theory of chemometric methods is explained in relation to chromatography, but the knowledge
gathered after reading this book may be applied in other disciplines of analytical chemistry, as well
as in other applications. Depending on the context, it can be considered as a manual, a reference
book, or a teaching source.
We thank Barbara Knott, Senior Editor—Chemistry, CRC Press/Taylor & Francis Group, for her
support of our book proposal and S. Valantina Jessie, Project Manager, for her help in all aspects
of our subsequent editorial work. We also thank the chapter authors for great cooperation and their
exceptionally valuable contributions.
xv
xvi Preface
MATLAB® is a registered trademark of The MathWorks, Inc. For product information, please
contact:
Factor 2
Factor 1
Factor 3
FIGURE 1.1 Three-dimensional representation of a 2(3−1) fractional factorial design. From eight full factorial
experiments, represented as the vertices of a cube, half of them are chosen in a way to be viewed as a square
when projected onto two dimensions. To fulfill this requirement, the remaining points must be arranged as a
tetrahedron.
interactions. Resolution V uncovers main effects, two-factor interaction effects, and also gives
possibility of computing three-factor interaction effects, but these confound with two-factor inter-
actions (and vice versa).
There is no easy rule to remember what efficiency can be obtained with a particular number of
experiments and factors, but the (most often used) combinations can be summarized in the follow-
ing way:
Table 1.1 contains fractional designs for 8, 16, and 32 experiments. In each case, the three or four
smallest numbers of possible factors are shown.
1.4.1 Plackett–Burman Designs
An alternative for the fractional factorial designs are the Plackett–Burman designs [20,35–37]. It
can be constructed for a number of experiments n, which is a multiple of four (starting from eight,
the most useful example, i.e., with 12 experiments is shown in Table 1.2), and it can estimate up to
n − 1 main effects (the resolution is always III). To be more precise, this design always estimates
n − 1 factor effects, but when the real factor number is smaller, the remaining factors are treated
as dummy variables (nothing changes when such factor is either at low or high level; their effects
should be insignificant and are used to estimate the experimental error).
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Language: English
COMPRISING
HER OPINIONS AND ANECDOTES OF
SOME OF THE MOST REMARKABLE PERSONS
OF HER TIME.
All such writings and discourses as touch no man will mend no man.—Tyers’s
Rhapsody on Pope.
Second Edition.
IN THREE VOLUMES.
VOL. III.
LONDON:
HENRY COLBURN, PUBLISHER,
GREAT MARLBOROUGH STREET.
1846.
FREDERICK SHOBERL, JUNIOR,
PRINTER TO HIS ROYAL HIGHNESS PRINCE ALBERT,
51, RUPERT STREET, HAYMARKET, LONDON.
CONTENTS
OF
CHAPTER I.
CHAPTER II.
CHAPTER III.
CHAPTER IV.
CHAPTER V.
CHAPTER VI.
CHAPTER VII.
CHAPTER VIII.
CHAPTER IX.
OF