Product Description
Volume IV/7 Liquid Crystals is devoted to critically selected and assessed fundamental data, mainly transition temperatures, which characterize the existing liquid crystalline phases and states of a large number of compounds. All relevant references including the very important patent literature and data (1850-1995) were collected in the data base LIQCRYST, from which the present Volume IV/7 has been derived by an individual critical choice of compounds, references and data. The printed tables offer an overall picture of the liquid crystalline field. Furthermore the comparison of corresponding data and perhaps the elucidation of structure-function relationships is facilitated, whereas the data base allows a facile access to any substructure and property search. ... Read more

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Precision measurement is of crucial importance for the progress of science and technology. This is the second subvolume of the series to deal with the significance of fundamental constants, focusing on the status of their determination. ... Read more

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One book in a series devoted to critically selected and assessed fundamental data, mainly transition temperatures, which characterize the existing liquid crystalline phases and states of a large number of compounds. ... Read more

Product Description

This Landolt-Börnstein volume IV/17 is a supplement to the volume IV/6 "Static Dielectric Constants of Pure Liquids and Binary Liquid Mixtures" and provides dielectric constant data published in the years 1991-2006. Included in this volume are static dielectric constants of pure liquids and binary liquid mixtures at different temperatures and saturation vapor pressures including liquid elements, inorganic liquids, organic liquids and their mixtures. Not all published data could be included in the printed version, but the electronic version contains all available data and references.

Product Description
Data on the densities of organic compounds is essential for both scientific and industrial applications. A knowledge of densities is important in many areas, including custody transfer of materials, product specification, development of various predictive methods, and for characterizing compounds and estimating their purity. The densities of normal and branched alkanes are collected from the original literature published from 1863 to early 1996. All the values were critically evaluated. The tables contain the original literature data, along with their estimated uncertainties, and the evaluated data, in both numerical form and as coefficients to equations with selected statistical information. The volume also contains the CASR Number Index and a Chemical Name Index. ... Read more

Product Description
Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus. ... Read more

Customer Reviews (5)

Not a good book
I'm a practicing quantum chemist and I own this book, Levine, Szabo, Helgaker, etc.This is by far the worst book for many reasons.First, this book is not pedagogical, you will not learn HOW anything works, just what Jensen or common knowledge says about different methods.Second, Jensen isn't a very good quantum chemist and he's flat out wrong in some places.His remarks on relativistic effects in quantum chemistry elicited a "that's f***ing b***s**t" from an expert in relativistic quantum chemistry I know.

If you want to learn the basics of the methods, Levine, Szabo and Helgaker are the best, in order of difficulty, although review articles (free to academics) and lecture notes found on UGeorgia's CCC home page by David Sherrill are just as good for no cost.I have heard Cramer does a better job at the goal of this book, however, there's no point to writing these quasi-undergraduate textbooks since they aren't classroom-worthy, nor are they useful to any real researcher in the field.

Because one might not care for my review, here is a review in one of the foremost journals in chemistry:

Angewandte Chemie, Int. Ed., September 1999

The large and continually increasing importance of theoretical methods in the solution of chemical problems was impressively documented last year by the conferring of the Nobel price for chemistry on two extraordinary champions of this genre, John Pople and Walter Kohn. Of course, the appearance of Frank Jensen's textbook about computational chemistry could hardly have been better timed. In contrast to the numerous quantum-chemistry textbooks previously available, this book intends to cover the entire field of computational chemistry, although the main emphasis is clearly on the discussion of quantum-mechanical methods.

Jensen begins with an introductory, barely 50 page chapter about empirical force field methods. As in the rest of the book, the aspects being discussed are pleasantly geared toward the requirements of the potential user. In this manner, different parameterization strategies are discussed, and popular force fields are critically examined with regard to their fields of application and are compared to each other. Additional, modern approaches such as the determination of transition structures through force field calculations or the combination of force field methods with quantum-chemical strategies are introduced. Chapters follow in which a conventional, if also state of the art, introduction to the predominant tools of quantum chemistry - the Hartree-Fock approximations, important semiempirical methods (from the H?ckel model to PM3 and SAM1_, and current methods for the inclusion of electron correlation (configuration interaction, perturbation theory, coupled cluster) - is given. These sections are sensibly supplemented by a chapter dedicated to the different basis sets and their characteristics, in which extrapolation methods such as the different Gaussian-1 and -2, CBS, or PCI-X methods are also included. A modern theoretical textbook can naturally not be without a chapter about density functional theory, so their fundamentals and popular functionals are on 15 pages concisely introduced. Somewhat more specialized sections follow about valence-bond methods, relativistic approaches, population analysis, and the calculation of molecular properties. Subsequently, an entire discusses the accuracies of the previous introduced methods, with respect to the calculation of energies, geometries, vibrational frequencies, dipole moments, and so on. Fortunately, this discussion is not limited to the ubiquitous water molecule, but rather treats several systems that are more difficult. In the last third of this work, further points important to the subject of the book are worked through, unfortunately rather disjointedly. The relationships between thermodynamic quantities or absolute rate constants and the calculation of molecularquantities are established. The relevant methods for the optimization of minima and saddle points on potential energy surfaces are discussed and the qualitative concepts of frontier orbital theory and related approaches are expounded. Finally, simulation techniques such as the Monte-Carlo method or molecular dynamics, as well as approximate methods for the inclusion of solvent effect (COSMO, PCM, etc.) are introduced.

Based on the organization of the content and the elementary level of the presentation especially in the first part, this book serves as a useful accompanying text for application-oriented seminars and classes. As a rule, these cover a similar variety of subjects, and do not reduce the modeling and simulation methods to quantum chemistry. Beyond that, the efforts of the author to deliver a modern book that reflects the current state of the art are to be commended. Recent developments, such as hybrid strategies for the combination of force field and quantum-mechanical methods, the R12 approach in the calculations of electron correlation, or fast-multipole as well as pseudospectral methods for the efficient calculation of Columbic interactions are taken up in the discussion. Correspondingly up-to-date are the many useful references, which are as recent as 1998.

Despite this generally positive impression, there are some naturally some details that give rise to critical comments. For example, in some places the mathematical formalisms are described in great detail, while their interpretation is neglected. This is especially striking in the discussion of the density functionals. The highly complex expressions for, for example, Vosko, Wilk, and Nusair (VWN) or Lee, Yang, and Parr (LYP) correlation functionals are reproduced in all their beauty, although the actually do not reflect the underlying physics, but rather springs from purely pragmatic considerations. This reference fails, however, so that the complicated mathematics puts one off and do not impart any increased knowledge. Similar observations can be made about both the overly demanding sections about relativistic methods and the calculation of molecular properties. Here, the level is anything but elementary, much is assumed, and the description is far too compact. It is debatable, for instance, whether the highly complex discussion of propargators methods would be at all helpful to the reader of this book. Similarly, one can ask what the use the reader can make of the barely two-page appendix on the subject of ?second quantization.? which has no recognizable connection to the rest of the text. Here, less would surely have been more. Many smaller inconsistencies also blur the picture, such as when important concepts are used without comment many pages before they are introduced (e.g. ?natural orbitals?), or are never explained in greater detail (e.g. ?gradient norm?). Many misprints have also unfortunately crept in. Apart from the omission of a factor of ?N? in the definition of electron density, these are luckily only distracting and do not invalidate the contents. In the reference section in particular, one finds many wayward spellings of the authors? names. Also conspicuous is the clear and not always professionally understandable preference for Scandinavian authors in the selection of literature references.

Nevertheless, these critical comments should not obscure the fact that this book is an interesting new release. It covers the subject relevant to this area, is modern, and is over all pleasantly and understandably written. Jensen?s book will, despite the small problems, live up to the claims of being a useful introduction to the techniques of computational chemistry. It can be recommended to students of general chemistry,a s well as those scientists interested in the subject, especially in the view of its pleasantly moderate price.

Wolfram Koch
Gesellshaft Deutscher Chemiker
Frankfurt a.M. (Germany)

You can not expect that much from this book
Well, this book is a must-read for those who perform ab initio calculations. If you have enough quantum chemistry background, then this book is a good reference for your electronic structure calculations. However, you can not expect that you can learn HF, MPn, CC, CASSCF, CI, SE, etc., from this book. I think the reason for this book being so popular is because there is lack another one of the same introductory level. This book is not simple enough for a beginner as well as not deep enough for advanced readers. It does not discuss all the topic covered in the book in detail (maybe the capter of basis set is the only exception). This book is also lack of a chaper for calculating thermodynamic properties based on ab initio results. Anyway, this book may fill some gaps of my knowledge on ab initio calculations, but I do not enjoy reading it because it never helps to understand the principle of ab initio. For those who want to learn quantum chemistry/ab initio calc., this is absolutely NOT the one. Levine's quantum chemistry (5th) and modern quantum chemisty are the books written in much better style. For MM, TST/statistical mechanics chapters, which should be removed and leave more space for ab initio, I agree with other reviewers.

Worthwhile purchase
Provides an excellent overview of quantum mechanical computational chemistry methods. Discusses semiempirical, wave mechanics and density functional approaches in great detail. Also goes a good job discussing basis sets, optimization methods etc. Unfortunately, much less attention is given to other computational methods such as molecular mechanics. If one desires an overview of the entire compuational chemistry field, I reccommend Molecular Modeling by Leach. If your interests lie primarily in QM methods, this book has a more complete discussion of these methods than Leach's text.

A nice book
For a brief, general introduction to Computational Chemistry I prefer Grant & Richards', and for a deeper, detailed description of the whole filed, Leach's. Jensen is mainly oriented towards 'ab initio' methods with a touch of Molecular Mechanics.
This book starts with a short introduction to Molecular Mechanics and Dynamics, and then moves on to 'ab initio' Quantum Chemistry methods, to which it is mainly devoted and where it extends in greater detail. There, it becomes an excellent and deeper introduction to all the methods of Quantum Chemistry, and gets its true value.
Detailed descriptions of the different levels of theory, basis sets, density functional theory, semiempirical methods, relativistic methods, etc... make it an excellent introductory reading. Math coverage is just enough to undertand what is going on and how it will affect the computation, but not enough to help you write or design your own software.
There are lots of examples along the book used to illustrate the points, and an invaluable chapter comparing the different methods, their accuracy and performance and their utility in different calculations. The book carefully avoids tying to specific software packages and keeps examples on a higher level thus maintaining its applicability and generality. This is a good book for those mainly interested in Quantum Methods, wishing to learn about them, how they work and how they are applied in practice, as well as how they are implemented and what this will cost in computability and computer time. The initial chapters on MM and MD are detailed enough to provide a starting link to the methods used for more complex molecular systems.

Introduction to Computational Chemistry
This informative textbook from Jensen provides a comprehensive review of methods in computational chemistry.The equations are kept to a minimal level to ensure a focus on methodology, as opposed to pure math.This textwould suit any higher level undergraduate theoretical course. ... Read more

Product Description
Mass spectrometry (MS) is an analytical technique for the determination of the elemental composition of a sample or molecule. It is also used for elucidating the chemical structures of molecules, such as peptides and other chemical compounds. MS instruments consist of three modules: an ion source, which splits the sample molecules into ions; a mass analyser, which sorts the ions by their masses by applying electromagnetic fields; and a detector, which measures the value of an indicator quantity and thus provides data for calculating the abundances of each ion present. The technique has both qualitative and quantitative uses. These include identifying unknown compounds, determining the isotopic composition of elements in a molecule, and determining the structure of a compound by observing its fragmentation. Other uses include quantifying the amount of a compound in a sample or studying the fundamentals of gas phase ion chemistry. MS is now in very common use in analytical laboratories that study physical, chemical, or biological properties of a great variety of compounds. This book gathers the latest research from around the globe in the field. ... Read more

Product Description
Data analysis is of central importance in the education of scientists. This book offers a compact and readable introduction to techniques relevant to physical science students. The material is thoroughly integrated with the popular and powerful spreadsheet package Excel by Microsoft. Excel features of most relevance to the analysis of experimental data in the physical sciences are dealt with in some detail. Fully worked problems reinforce basic principles. Underlying assumptions and range of applicability of techniques are discussed, though detailed derivations of basic equations are mostly avoided or confined to the appendices. ... Read more

Customer Reviews (3)

Mostly about data analysis and introductory excel usage
It seems Kirkup's book revolves around data analysis mainly and does the spreadsheet stuff by the book (i.e. using primarily built-in tools that comes with Excel and thus the hard way) rather than using more advanced tool such as the Solver. It is rather rudimentary and is best suited for introductory laboratory courses in the physical sciences and engineering. I think the rating of 1 star as was given by one reviewer is a bit harsh; perhaps it deserves 4 stars out of 5 if viewed from the angle that the book covers mostly basic data analysis material and should be left at the purpose of introducing basic concepts only. Of course, there is always the option of approaching the same coverage of material using a book solely on data analysis such as John R. Taylor's "An Introduction to Error Analysis" or Louis Lyons's "A Practical Guide to Data Analysis for Physical Science Students" along with the Microsoft manual of the version of Excel used. Should be adequate as a supplementary for a second-year laboratory course (full-year) of a 4-year BSc Physics program based on the North American college curriculum. Not for advanced students.

A disappointing book

This is an introductory book on Excel for physical scientists. Cambridge University Press deserves a compliment for a beautifully produced volume. Unfortunately, its contents are disappointing, because the text contains serious errors and omissions. The most obvious error is the statement, on page 308, that Excel does not provide built in facilities for fitting equations to data using nonlinear least squares. Excel does provide these, in the form of Solver, but the reader will look in vain for any mention of Solver in this book. (Figure 9.1 on page 365 shows that the author indeed has not bothered to activate the Solver Add-in.) The most serious omission is that the existence of user-definable functions and macros is not mentioned either. This leaves out two of the most powerful features of Excel: nonlinear least squares, and user programmability.

Another major problem with this book is that it doesn't show the reader how to use the spreadsheet effectively, but often goes out of its way to make easy things difficult. The almost exclusive emphasis in this book is on least squares methods, yet these are handled quite clumsily. On page 244, e.g., the linear correlation coefficient is computed from its formula by calculating the necessary sums, rather than by taking advantage of the fact that Linest, Regression, and Trendline all provide this parameter or its square. On page 284 the reader is shown the matrix algebra for fitting data to a parabola, and then told that "The built in matrix functions of Excel are well suited to estimating parameters in linear least squares problems", as if Linest, Regression, and Trendline are not there to take care of such tedious data manipulations. Likewise, on page 290, the user is not informed that Linest and Regression can also domultivariate analysis, but instead is instructed to do this the hard way, again by setting up and solving matrix equations. It is as if the author hasn't quite figured out yet that the spreadsheet has several built-in facilities specifically designed to make such least squares problems user-friendly.

In comparison with other books vying for the scientific spreadsheet market it is difficult to come up with any area in which Kirkup's book has the edge over its competitors: Billo (2nd ed., Wiley, 2001), Bloch (2nd ed., Wiley, 2003), de Levie (Oxford, 2004), Gottfried (2nd ed., McGraw-Hill, 2002), Liengme (3rd ed., Newnes, 2002), and Orvis (2nd ed., Sybex, 1996) all provide much more useful information, and don't make their readers jump through unnecessary hoops either.

A must for engineering statistics
If you are doing an engineering statistics course this book is of a hell of a lot more value than Engineering Statistics by Hubele, Montgomery and Runger.

This book teaches you how to do statistics using excel.
Should be aplicable for most statistics but is of great
assistance if your doing Engineering statistics and get stuck without much support. ... Read more

Product Description
Concepts & Calculations in Analytical Chemistry: A Spreadsheet Approach offers a novel approach to learning the fundamentals of chemical equilibria using the flexibility and power of a spreadsheet program. Through a conceptual presentation of chemical principles, this text will allow the reader to produce and digest large assemblies of numerical data/calculations while still focusing on the chemistry. The chapters are arranged in a logical sequence, identifying almost every equilibrium scenario that an analytical chemist is likely to encounter. The spreadsheet calculations and graphics offer an excellent solution to otherwise time-consuming operations. Worked examples are included throughout the book, and student-tested problems are featured at the end of each chapter.Spreadsheet commands for QuattroPro, Quattro, and Lotus 1-2-3 are embedded in the text.Concepts & Calculations in Analytical Chemistry: A Spreadsheet Approachhas been designed to serve both as a supplement to an undergraduate quantitative analysis course or as a text in a graduate-level advanced analytical chemistry course. Professional chemists will also find this to be an excellent introduction to spreadsheet applications in the lab and a modern overview of analytical chemistry in a self-study format. ... Read more

Product Description
This book presents ways in which computers can be used to solve chemical problems. One approach develops synoptic algebraic scaling laws to use in place of the case-by-case numerical integrations prescribed by traditional quantum chemistry. The ONIUM hybrid method combines a quantum mechanical method with the molecular mechanical method. One study includes placing functional constraints and testing the performance of the resulting constrained functionals for several chemical properties. A review of the known approximations for the temperature integral is included. Some of the other areas of research discussed include protein coarse-grain models, a specific application of spherical harmonics, use of the FERMO concept to better explain reactions that are HOMO driven, wavelet based approaches and high resolution methods with successful application to a fixed-bed adsorption column model. There is a discussion of stability and thermodynamics, as well as kinetic properties of heterophosphetes and phosphole oxides.A model is proposed that applies methods and concepts in mathematical morphology paradigms to solve the problem of offset curves as well as a description of the solvent effects through the in silico procedures by the use of continuum and discrete models. A simulation method attempts to relate the microscopic details of a system to macroscopic properties of experimental interest. Techniques to retain the use of simple potential functions are also discussed, but with the possibility of allowing them to readjust their properties to fit the potential energy curves of the more complex functions. The Chapman-Cruzen mechanism is also studied using the ideas of the theory of dynamical systems. ... Read more

Product Description
Combining an easy-going style with an emphasis on practical applications, this greatly expanded second edition is remarkable in scope and coverage. As reviews of the first edition noted, the term "advanced" in the title is not used lightly. Less than a third of its 700+ pages are devoted to least squares analysis, yet the reader will learn about many aspects of this ubiquitous method that are seldom found together in one volume: multivariate and polynomial centering, the statistical uncertainty in uncertainty estimates, how to use the covariance, singular value decomposition, the pros and cons of weighted least squares, moving equidistant least squares, nonlinear least squares, and imprecision contours.

There are lucid chapters on Fourier transformation, convolution and deconvolution, and digital simulation of ordinary differential equations. A new chapter is devoted to some common but often only crudely used mathematical methods, such as numerical differentiation, Romberg integration, and cubic spline interpolation. Another new chapter shows how to use linear algebra on the spreadsheet with Volpi's extensive matrix toolbox of custom functions and macros. A third, newly added chapter describes how to set up the spreadsheet to make it less error-prone, and how to get superaccurate answers in Excel. The substantially enlarged chapter on writing functions and macros now has a set of MacroMorsels to illustrate specific points that otherwise might trip up novice programmers, and a detailed description of Excel's extensive debugging tools. All this is presented in an easily digestible format, illustrated with many examples from the literature, and supported by a large collection of open-access (i.e., fully transparent and user-modifiable) custom functions and macros. ... Read more

Customer Reviews (17)

Specialized but useful
The title of the book is slightly misleading. This book covers numerical methods for Chemistry in great details and shows how to implement them in Excel. It could be the foundation of an undergraduate numerical anaysis course for chemistry students or chemical engineering students.

I'm a physicist, so I can't comment on the chemical models presented in the book. Still, I learned a lot of things about Excel that I didn't know and it helped me implement customized VBA functions in some of my spreadsheets. In that respect, Chapter 8: Write your own macros, proved very useful. I got something else from the book: use Excel at your own perils. It is great for quickly whipping together a plot, a quick calculation, but it is not a robust numerical calcuation engine. The book advises to declare all variables as double precision - it is one way to alleviate the problem.

A Good Book About Something That Should Never Be Done
It's a good enough book, but the target audience would be better off learning one of the programs that's actually dedicated to scientific data analysis instead of wading through pointless complexity to try to make Excel suitable for the job.

Great Book, but Warning--Forget about Excel 2008 for Macintosh
This book is indeed advanced material for Excel, and it does its job well.But you can forget aboutExcel 2008 for Macintosh for applying what is there. It is just about useless for anything other than playing around with with just a few numbers. Turns out that it's a known bug.The wondrous thing is that the Microsoft Mac BU knows about this--and has known for some time--but hasn't bothered to let users know.

You can only plot about 100 points before it gets totally bogged down.I tried plotting 5000 points, no formulas, very clean data set, and it essentially locked up--the beach ball twirled forever.BTW, Numbers can't do any more than 1000 lines.

So, get this book if you're serious about Excel calcs, but stick with PCs at this point.

Seems like OpenOffice does better, but it still feels anemic.

Useful examples and detailed discussion
This book contains a very good discussion of various techniques to analyze data, especially how to cope with errors and noise in the data. Many examples fill the pages of the book, giving ample opportunity to try out the concepts discussed in each chapter. De Levie's writing style is easy to understand, candid, and seasoned with humor.
In addition to addressing data analysis techniques, de Levie includes a thorough examination of macros and how to write them, as well as instructions for utilizing the freely available MacroBundle and other add-ins that he and others have written to augment the functionality of Excel.

Do not use Excel for scientific data analysis
This book is informative and shows some clever tricks.I have only one substantive criticism, but it's a doozie: this book encourages the use of Excel for serious data analysis.But doing this kind of analysis in Excel/VBA is slow, computationally inaccurate, and very prone to both human and computer error.To his credit, the author does describe some of these issues.

However, free tools like R and Octave and proprietary tools like Matlab and SAS will provide more accurate results and tremendously better reproducibility with less complex code.Excel is almost never the right tool for the job when it comes to scientific data analysis. ... Read more

Product Description
Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheetto other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.

This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses. ... Read more

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Optimize Your Chemical Database

Design and Use of Relational Databases in Chemistry helps programmers and users improve their ability to search and manipulate chemical structures and information, especially when using chemical database "cartridges". It illustrates how the organizational, data integrity, and extensibility properties of relational databases are best utilized when working with chemical information.

The author facilitates an understanding of existing relational database schemas and shows how to design new schemas that contain tables of data and chemical structures. By using database extension cartridges, he provides methods to properly store and search chemical structures. He explains how to download and install a fully functioning database using free, open-source chemical extension cartridges within PostgreSQL. The author also discusses how to access a database on a computer network using both new and existing applications.

Through examples of good database design, this book shows you that relational databases are the best way to store, search, and operate on chemical information.

Customer Reviews (2)

Convincing
Relational databases and the relational model are far from new concepts, having first appeared 40 years ago.When we think of where data lives, we usually think of it residing in a relational database of some sort.However, there are domains like chemical informatics where the uptake of these databases is uneven - there are still many cheminformatics scientists who have never written a line of SQL, and still rely on antiquated models of large dataset handling and storage - like flat files in a unix system.
This book aims to change that.From the first sentence of chapter 1:"The goal of this book is to convince you that relational databases are the best way to store, search, and even operate on chemical information."By the time I had finished reading this book, I was indeed convinced.From the fundamentals of relational databases, to SQL, to IT considerations like client/web applications and how to store, search, and manipulate data, O'Donnell moves on to cover how chemistry is actually represented in such databases and what you can do with it.To make this practical he discusses how to implement an actual chemistry Relational Database Management System (RDBMS) in PostgreSQL, a popular open-source RDBMS.
The book is a manageable size - 229 pages - which seems about right, of which 35 or so comprise 9 very helpful Appendices including lots of code snippets, which for me are the best way to learn.This is the kind of book I still keep out on my desk for reference to things like Table A.4 in the back.While this may seem too esoteric to some readers, it is to me an invaluable resource describing the SMARTS (a chemistry substructure specification language) implementation of one of the most popular sets of chemistry "keys" used in cheminformatics practice.Someone so inclined could learn much of the SMARTS language just by studying how these 166 keys are encoded by SMARTS strings.Readers will probably find numerous other things of this nature in the book thatcan be applied to their own work.
O'Donnell has made a valuable contribution to the domain of chemical informatics, and I hope he convinces others of the power of relational databases in chemistry.

much improvement needed
This is a book on storing and searching chemical structures in relational databases. It has two audiences: 1) scientists such as chemists/biologists/biochemists etc who need to work with modern IT tools like RDBMSs. These people probably do not have formal computer science training and 2) IT professionals like application developers, DB admins, DB programmers who need to provide support to, or develop for, laboratory scientists working with chemical structure data.

All in all, this is a strange book. And not in a good way. Let me explain why.

First, the book has a very "Open Source" feel with the author employing languages like Perl, Python, PHP, Java throughout and an open source DB I've never heard of - PostgreSQL. When you visit the author's website you can see why - he's obviously running his consulting company on this DB and has developed his own data cartridge (CHORD) for storing chemical structures. I've got no problem with anyone running their commercial venture as they see fit but when you write a book on chemical databases you should focus on the technologies the average user is likely to encounter. And that is not open source. This would be tools like Windows, Oracle and MS Visual Studio - VB, C#, C++and a host of proprietary chemical software.

Second, the first six chapters on database design and related topics are unsuitable for both target audiences. Database design is a very large and important topic. It's difficult to convey all the required information in just 6 chapters covering 70 pages. This text is written at too a high a level for the scientific audience. They would need many other books and lots of hands-on experience to become proficient at design. Then these chapters would make sense. For experienced IT and DB professionals this material is trivial.

Third, there's no discussion at all of desktop chemical databases like ISIS/Base or ChemFinder. This is a significant omission IMHO.

Fourth, with a title like "Design and Use of Relational Databases in Chemistry" I was expecting a major discussion and critical comparison of the various commercial Oracle chemical database cartridges. After all, Oracle dominates the marketplace at places like Big Pharma and large chemical companies. How do these cartridges work? What are the features to look for when buying? What are pros and cons to using these products? How much do they cost (approx.)? How to develop software program using them, what do their code samples look like etc etc. None of that stuff is here.

Fifth, starting around chapter 8 or 9 this book goes off the deep end. It becomes far too technical. The only people interested in this material would be a select group of hardcore database programmers with a very good understanding of chemistry using a relatively uncommon DB called PostgreSQL. This book quickly turns into a work for the author to document the technical aspects of his database(s). Too narrow in scope.

Chapter 13 has useful info on how to construct a schema for chemicals and related experimental data. Chapters 5 and 12 may also be of some use to application developers. ... Read more

Product Description
This comprehensive overview of the application of artificial intelligence methods (AI) in chemistry contains an in-depth summary of the most interesting achievements of modern AI, namely, problem-solving in molecular structure elucidation and in syntheses design. The book provides a brief history of AI as a branch of computer science. It also gives an overview of the basic methods employed for searching the solution space (thoroughly exemplified by chemical problems), together with a profound and expert discussion on many questions that may be raised by modern chemists wishing to apply computer-assisted methods in their own research. Moreover, it includes a survey of the most important literature references, covering all essential research in automated interpretation of molecular spectra to elucidate a structure and in syntheses design. A glossary of basic terms from computer technology for chemists is appended. This book is intended to make the emerging field of artificial intelligence understandable and accessible for chemists, who are not trained in computer methods for solving chemical problems.The author discusses step-by-step basic algorithms for structure elucidation and many aspects of the automated design of organic syntheses in order to integrate this fascinating technology into current chemical knowledge. ... Read more

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Experts from both academia and industry provide an overview ofcurrent research in computer-assisted analytical spectroscopy andchemometrics. ... Read more