NRVS Tool

Data Upload

Please load the data files you would like to calculate an NRVS PVDOS with and click submit.


Data Source:
SPring-8
APS (.mda File)
ESRF
PETRA-III
General Format:   


You can try with this example SPring-8 data of FeCl4.

NRVS Analysis

The NRVS Spectra Processing Tool is a web interface for the processing of nuclear resonance vibrational spectroscopy (NRVS) data.

NRVS is a synchrotron-based technique that exploits the vibrational coupling tied with the nuclear excitation of Mössbauer active isotopes (commonly Fe-57). In the case of iron, a 14.4125 keV photon excites the nucleus. Energies higher than the exact resonance correspond to vibrational states (phonons) occupied by the iron nuclei.

The defacto standard of analysis for NRVS has been the PHOENIX program by Wolfgang Sturhahn. The program (among many other things) applies fourier-log deconvolution to decompose a NRVS spectrum into a partial vibrational density of states (PVDOS).

This web application allows the user to have a graphical user interface (GUI) and avoids the complications of having to compile a FORTRAN program.

PHOENIX is also not completely cross-platform compatibile and only works on MAC and linux based kernels. Specifically, it does not work with Windows operating systems.

This tool is designed to take data from any of the known NRVS synchrotrons. Convert that data to an input compatible with PHOENIX and execute the PHOENIX data processing. The PVDOS is displayed and fitting parameters (e.g: temperature, background level, etc) are adjustable with a quick response from the PHOENIX fit results.

This tool is web-based and thus completely cross-platform compatible. It is also designed for minimal user technical knowledge to rapidly analyze data - which is especially useful when decisions must be made during the constraints of a beamtime. Likewise, this application does not keep any raw data once processed.

The data processed by this tool only remains on the server temporarily, as the user will need to fit the parameters to the same data set multiple times. This program WILL NOT store data.

If you use this tool for publication please cite Dr. Sturhahn's program PHOENIX:
"CONUSS and PHOENIX: evaluation of nuclear resonant scattering data", Sturhahn, W. Hyperfine Interact., 125:149,172, 2000

Also, please cite "spectra.tools" in-text and utilize the full reference below:
Leland B. Gee, Hongxin Wang, Stephen P. Cramer. "NRVS For Fe in Biology: Experiment and Basic Interpretation". In Methods in Enzymology: Fe-S Cluster Enzymes, 1st ed.; Sheila S. David, Ed. Academic Press: Cambridge, MA, 2018; Vol. 599, pp 409-426. DOI:10.1016/bs.mie.2017.11.002

This website is supported by the DOE and it would be much appreciated if acknowledged in publication. Example: "Some computational work was performed under the XSIM project on the CORI computing system at NERSC, a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231."