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XAFS for Everyone provides a practical, thorough guide to x-ray absorption fine-structure (XAFS) spectroscopy for both novices and seasoned practitioners from a range of disciplines. The text is enhanced with more than 200 figures as well as cartoon characters who offer informative commentary on the different approaches used in XAFS spectroscopy.
The book covers sample preparation, data reduction, tips and tricks for data collection, fingerprinting, linear combination analysis, principal component analysis, and modeling using theoretical standards. It describes both near-edge (XANES) and extended (EXAFS) applications in detail. Examples throughout the text are drawn from diverse areas, including materials science, environmental science, structural biology, catalysis, nanoscience, chemistry, art, and archaeology. In addition, five case studies from the literature demonstrate the use of XAFS principles and analysis in practice. The text includes derivations and sample calculations to foster a deeper comprehension of the results.
Whether you are encountering this technique for the first time or looking to hone your craft, this innovative and engaging book gives you insight on implementing XAFS spectroscopy and interpreting XAFS experiments and results. It helps you understand real-world trade-offs and the reasons behind common rules of thumb.
From the Author:
Long after its discovery in 1920, x-ray absorption fine structure (XAFS) was the domain of physicists, who explored and theorized about the mysterious energy-dependent structures that appeared at energies above the absorption edge in x-ray spectra. In 1971, Dale Sayers, Ed Stern, and Farrel Lytle finally provided a satisfactory description of the physical process which created these features. This description, which incorporated the application of Fourier transforms, provided a readily understood connection to the geometry of the material being measured, immediately suggesting that XAFS could be a powerful tool for characterizing a wide range of materials.
A short time thereafter, x-rays from synchrotron light sources began to be used to generate x-ray absorption spectra, dramatically improving the speed and accuracy of data collection. The next two decades featured a rapid development of the theory connecting structure to spectrum. This, along with the rapidly increasing computing power available to the typical scientist, spurred the development and dissemination of software that could aid in the analysis of XAFS.But even with the most powerful software, XAFS is not a black box. The Fourier transform provides an evocative connection to structure, but it does not provide a method by which the structure of a substance can be read directly. The analysis of XAFS is a skill which has to be learned.
XAFS is no longer the sole domain of physicists. It is used as a tool in fields as diverse as materials science, synthetic chemistry, environmental science, structural biology, and cultural fields such as archaeology and art conservation.
The "Everyone" in XAFS for Everyone therefore includes physicists and archaeologists, undergraduates and mid-career scientists, front-line researchers and referees and heads of research programs. I wrote this book expecting that many of my readers would have no more knowledge of physics than that what is covered in a freshman class, and I used calculus only sparingly. On the other hand, I did not hesitate to borrow examples and terminologies from multiple disciplines, so that you will find "dopants" and "cyclic voltammetry" jostling side by side with "ligands," soil samples, and operando experiments in catalysis.
Most likely, however, the first thing that strikes you when you see the book are the cartoon characters. Have we really come, you may wonder, to the point that sophisticated scientific ideas have to be livened up by talking kangaroos and monocle-wearing ducks?
Actually, using colorful characters to disseminate scientific ideas is not new. Galileo, for instance, in his preface to the Dialogue Concerning the Two Chief World Systems, writes:
"I have thought it most appropriate to explain these concepts in the form of dialogues, which, not being restricted to the rigorous observance of mathematical laws, make room also for digressions which are sometimes no less interesting than the principle argument."
The question of whether it is better to prepare a sample for XAFS measurements by spreading powder on tape or by diluting it and pressing it into a pellet may not be as weighty as whether the Sun circles the Earth or vice-versa, but it lends itself to a similar treatment. While XAFS experts usually agree on the result of an analysis, there is great variety in the strategies they use to get to that result. Rather than clutter this book up with a formal discussion of each approach I put them in the mouths of seven characters, each of whom is then free to speak their mind without fear of derailing the primary narrative. The characters can also use asides to speak to different slices of the broad audience for which the book is aimed; a physicist might want to see the details of a mathematical derivation, a biologist particular tricks for dealing with fragile samples, an undergraduate something about the culture of scientific research, and a graduate student writing their first article a little about conventions in publication.
Galileo's approach, however, is not without its perils. One of his characters was the hapless Simplicio, an earnest follower of the old, Aristotelean ideas. His role in the dialogues was to advance common but incorrect arguments which could then be knocked down by the others. Unfortunately, Galileo's enemies suggested to Pope Urban VIII that Simplicio was in fact modeled after His Holiness the Pope. This did not prove helpful to Galileo's subsequent career.
While I don't expect this work to lead to a trial for heresy, I am alert to the possibility that some readers may attempt to identify the characters with particular experts in the field. It seems wise, therefore, to briefly discuss how they were developed and how they are used.
The characters were created by three of my undergraduate research assistants, Blaine Alleluia, Sydney Alvis-Jennings, and Lauren Glowzenski. These three had a practical knowledge of XAFS, and used it to develop the list of characters, including the basic approach each would express and the animal that would represent them. Another undergraduate student, Kirin Furst (now the book's illustrator), then wrote an early draft of what is now Chapter 3, including comments from the characters. With their personalities thus established, I went on to develop them in the remaining chapters. Since these students had little knowledge or contact with others in the larger XAFS community, the characters are based on ideas, not individuals.
Of course, they sometimes express sentiments that have been emphasized by one member or another of the XAFS community. But real experts incorporate traits from all of the characters. Whenever one of us emphasizes physical processes we are like Carvaka the owl, when we choose to begin with a fixed protocol we are like Robert the duck, when we think about XAFS in the context of a particular research problem we are like Kitsune the lemur, and so on. I have personally said things that come out of the mouths of each of the characters, and that includes my own incarnation of Simplicio, now a cartoon dinosaur, who often expresses ideas that I held at one point or another in my career and have since abandoned.
I have occasionally been asked about the names of the characters. Besides Simplicio, a tribute to Galileo's character of the same name, they are named after the late mathematician Benoȋt Mandelbrot, whom I once had the pleasure of seeing speak; Brigadier General Henry Martyn Robert, the American military engineer who authored Robert's Rules of Order; the Cārvāka (pronounced "Charvaka") school of ancient materialistic philosophy in India; the ancient Greek goddess Dysnomia; and Kitsune (pronounced Kit-soo-nay), the fox of Japanese folklore. Mr. Handy's name needs no explanation.
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