Some notes on data analysis for nuclear resonant inelastic x-ray scattering

Abstract

Nuclear Resonant Inelastic X-ray Scattering (NRIXS) is a spectroscopy method to study atomic vibrations and dynamics, currently done with synchrotron radiation at a few high energy third generation facilities. It finds a wide range of applications in condensed matter physics, materials science, chemistry, biophysics, geosciences, and high-pressure researches. Many atomic dynamics and lattice thermodynamics information can be derived from NRIXS measurements. Phonon Density of States (DOS) characterizes lattice dynamics of a material and can be derived under the quasi-harmonic approximation. Combined with modeling and simulations, results from NRIXS can provide unique and clarifying insights into many fields of research. As for a spectroscopic technique, in order to be able to provide reliable information, close attention should be paid to many issues during experiments and data analysis afterwards. Here we discuss several issues relevant to its data analysis, namely, those of multiple sites, background treatments, and error estimates for some derived quantities.

A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N–O Reagent as the “Amino” Source and “Oxidant”

“…However, in NRVS, the recoil fraction is analyzed, providing information on the ligand coordination of 57 Fe nuclei . An important advantage of this technique is that only vibrational modes containing significant 57 Fe motion are observed, and the extent of 57 Fe motion is proportional to the signal intensity. − This makes the technique complementary to infrared and/or resonance Raman spectroscopies since modes that are not observed in these techniques may be observed in NRVS. The NRVS experimental data measured for precursor 1 , Int I and Int II (Figure S27, and Table S9, SI) are in line with those obtained from rR (Figure S26, SI).…”

Vibrational Perturbation of the [FeFe] Hydrogenase H-Cluster Revealed by 13C2H-ADT Labeling

“…Nuclear resonance vibrational spectroscopy (NRVS) has become a popular technique for elucidating the element-selective normal modes of appropriate Mössbauer isotopes. − In previous work on the Cr HydA1 and Dd HydAB (from Desulfovibrio desulfuricans ) enzymes, − we have shown that 57 Fe d –H h bending modes can be observed using 57 Fe-NRVS for the H hyd species and that these modes exhibit peak positions that are characteristic of the local environment. To better identify additional normal modes of H hyd , we proceeded to label the [2Fe] H subcluster not only with 57 Fe but also with 13 C and D in the methylene groups of the ADT ligand.…”