Zoltán Klencsár

MossWinn - Methodological Advances in

the Field of Mössbauer Data Analysis

Budapest, Hungary

ISIAME 2012 - Dalian - China

http://www.mosswinn.hu z.klencsar@mosswinn.hu

MossWinn 1.0 & 1.0i

MossWinn Development Timeline

1995

1996

MossWinn 2.0Pre1997

MossWinn 2.0 & 2.0i1998

MossWinn 3.0Pre & 3.02000

MossWinn 3.0i2001

MossWinn 3.0i xp2005

MossWinn 4.0Pre2010

MossWinn Internet Database2011

Fixed mouse pointer issues on Windows XP.

Discrete line fitting, distribution fitting, Mössbauer line sharpening, noise filtering, Lorentzian & Pseudo-Voigt functions, Evolution Algorithm, Table Maker.

57Fe Blume-Tjon magnetic relaxation model for powders, Cosine Smeared Lorentzian line shape, project transfer & archiving system.

Simultaneous fitting of Mössbauer spectra, Transmission Integral, full Hamiltonian fit of 151Eu quadrupole splitting.

Completely new, advanced FIT menu system integrating distribution and discrete line fitting, wide selection of nuclides, Hamiltonian models and geometries, Goldanskii-Karyagin effect, “Insight” system for simultaneous fitting, handling external (user-written) theories in DLLs, etc.

Source code ported to Delphi 2007 producing native 32 bit Windows binary compatible with Windows XP, Vista, 7.Support for windowed mode operation, long file names, new html based help system, automatic update service via the internet, etc.

Code compiled withBorland Pascal 7.0 to 16 bit DOS protected mode.

Novel database service put into operation.

Code compiled withDelphi 2007 to 32 bit native Windows executable.

Parallel computing on multi-core processor based systems.

MossWinn Internet Database(MIDB)

Novel multifunctional HTML-based fit report system with

MIDB database link

Further developed StD calculation system

Support for normalized spectra, and for the graphical output of the correlation matrix.

Provides support for the saving & reloading of multiple fit models for the same spectrum.

Split distribution subspectra

H.M. Widatallah et al.: J. Phys. D: Applied Physics 44 (2011) 265403.

Further theories

1, Fe2+ — Fe3+ electron exchange relaxation( to be released in 2012)

F.J. Litterst, G. Amthauer:Phys. Chem. Minerals 10 (1984) 250.

R.H. Herber, H.Eckert:Phys. Rev. B 31 (1985) 34.

http://www.mosswinn.hu/DLLs/

• MEDC databaseMössbauer Effect Data Center„The Mössbauer Effect Data Center has been providing information services to the international Mössbauer community for over 30 years. There are currently over 50,000 bibliographical references from which the Center has abstracted over 100,000 data entries.”

http://www.medc.dicp.ac.cn/

• Mars Mineral Spectroscopy DatabaseMount Holyoke College„The goal of this web site is to provide an easily accessible data set of Mössbauer spectra of minerals collected over a range of temperatures, in order to provide suitable analog spectra for data acquired on remote surfaces such as Mars.”

http://www.mtholyoke.edu/courses/mdyar/marsmins/

• WWW-Messbauer, Messbauer Spectral Database for Minerals and Analogues„A database contains Moessbauer 57Fe spectra of minerals and their crystal-chemical Ge-analogs previously measured in the IEM of RAS. The results of numerical analyses of experimental spectra, their model spectra as well as model spectra of related minerals (based on literature data), are presented together with hyperfine structure parameters of distinguished partial constituents (single components, doublets, and magnetic patterns).”

http://messbauer.iem.ac.ru

Mössbauer databasesaccessible via the internet

Concerning Mössbauer databases in general, see:

J.G. Stevens: Comput. Phys. Commun. 33 (1984) 105.P.A. de Souza Jr, V.K. Garg: Czech. J. Phys. 47 (1997) 513.P.A. de Souza Jr. : Hyp. Int. 133 (1998) 383.J.G. Stevens, A. Khasanov, J.W. Miller, H. Pollak, Z. Li: Hyp. Int. 117 (1998) 71.P.A. de Souza Jr.: Lab. Rob. Autom. 11 (1999) 3.M.D. Dyar, M.W. Schaefer: Earth Planet. Sci. Lett. 218 (2004) 243.J. Wang, C.Z. Jin, X. Liu, D.R. Liu, H. Sun, F.F. Wei, T. Zhang, J.G. Stevens, A. Khasanov, I. Khasanova: Hyp. Int. 204 (2012) 111.

Researcher(A)

Database(data + software)Database

(data) DB editor

DBserviceprovider

Publication

Researcher(E)

Researcher(C)

Researcher(B)

Researcher(D) Database copy

Database copy

Database copy

Database copy

Database copy

Synchronization

Synchronization

Synchronization

Synchronization

Software

Software

Software

Software

Software

MossWinn Internet MossWinn Internet DatabaseDatabase

(MIDB)(MIDB)

(remote)

What do we expect to gain?

Records that inform about the measured spectrum.

Records that contain a faithful representation of the fit model that was fitted to the included spectrum by the author.

Records that double as a model library whose models can be used as a starting point for the fitting of pristine Mössbauer spectra.

Records that can be ranked according to their fitness to any particular Mössbauer spectrum by comparing the spectrum data counts.

To process queries and return answers in a prompt manner.

Records that are published and maintained by their respective authors who decide themselves whether, when and how the record is

published/edited/withdrawn(!).

How can all these objectives become realized?

The structure of the MIDB records

Records that inform about the measured spectrum and the fitness of the applied fit model without compromising the authors’ ownership over the original data.

Records that contain a faithful representation of the fit model that was fitted to the included spectrum by the author.

500points

Downsampledto

255points

Straightforwardly realized by using MossWinn’s model coding system.

+ Date + Time

Record size considerations

How much storage space will 1 record occupy? 4-5 KB in raw (textfile) form

~ 2 KB in compressed form

100 000 records would occupy ... ~ 200 MB

All records of the database can conveniently be loaded into the RAM of the PC, after which the execution of database queries require neither internet communication nor hard-disk usage — only memory operations...

Most database queries can be completed in a fraction of a second.

(Exceptions are the queries based on direct spectrum-data comparison, which for a database size of 50 000 records can take a time ranging from several seconds to roughly 1 min depending on the capabilities of the applied processor.)

Database elements

Database working principle

Recordstructure

Databasedata

Databasefunctions

Interface tofunctions

Steps of record publication

I. Fit spectrum, calculate StD

II. Enter experimental and special parameters

Required fields

Source nuclide

Stoichiometry

TemperatureIS referenceExt. magn. field

Corresponding andFirst author

57Fe - bcc iron , T=R 119Sn - BaSnO3 , T=R 125Te - Mg3TeO6 , T=R 151Eu - EuF3 , T=R 161Dy - DyF3 , T=R 121Sb - CaSnO3 , 4.2K 129I - ZnTe , 4.2K 141Pr - PrF3 , 4.2K 237Np - NpAl2 , 4.2K197Au - Au metal, 4.2K

Steps of record publication

III. Downsample spectrum & finalize record content Steps of record publication

IV. Preview & publish record

Steps of record publication

Query & browse database records

1. Query database records

2. Browse database records

2. Browse database records

Browse fit models in database records

where belongs to a velocity value closest to that of .

Rank records according to the fitness of their measurement part with respect to one’s own spectrum under study

Own spectrum Spectrum in the database record

• Different base-line level

• Different size of the effect

• Different velocity range

• Counts given at different velocity values

For spectra measured of the same material but under different, though not essentially different experimental conditions, we may encounter:

These can be accounted for by a linear transformation.

Take the common part of the velocity range.

Choose the count with the closest velocity in the high resolution (own) spectrum.

.D for which M of points ),(Over

2T

record

)(),(Δ

i

iix

yxji Ybmybm

DD

Find m and b such that is minimum,

iy

jY

jY iy

w

n

wnd TΔ number of record data points in

width of the velocity range of

D

D

Rank records according to the fitness of their measurement part with respect to your own spectrum under study

MIDB – Compound Summaryhttp://www.mosswinn.hu/midbsummary.htm

HTML FitLog with database link

http://www.mosswinn.hu

http://www.mosswinn.com

MIDB main server

MIDB rescue server

Client computers

MIDB maintenancecomputer

Download information about the internet address/access of the main MIDB server.

Download summary files of MIDB recordsmissing from the local client computer.

Download missing record summary files.

Download file names of existing records.

Download missing records.

Perform any pending publish/edit/withdraw operations.

Once a day

• Synchronize with active MIDB server.• Create and upload MIDB summary.• Create and upload record summary files.

1GB

We expected from the database...

Records that inform about the measured spectrum and the fitness of the applied fit model without compromising the authors’ ownership over the original data.

Records that contain a faithful representation of the fit model that was fitted to the included spectrum by the author.

Records that double as a model library whose models can be used as a starting point for the fitting of pristine Mössbauer spectra.

Records that can be ranked according to their fitness to any particular Mössbauer spectrum by comparing the spectrum data counts.

To process queries and return answers in a prompt manner.

Records that are published and maintained by their respective authors who decide themselves whether, when and how the record is

published/edited/withdrawn(!).

All the above objectives were realized.

Limitations and known issues...

• Full access to the database is possible only for subscribers, and only via the MossWinn program. The derived MIDB Summary bibliographic database is freely

accessible via the web though, and there are also free-access periods.

• Record content is limited to the Mössbauer nuclides and theories built into the MossWinn program.

• Distribution subspectra derived via the method of Hesse and Rübartsch can show a sensitivity to the number of spectrum data points and may therefore be altered by the downsampling process. The changes are mostly slight, but even if not, one can usually find a number of data points for which distribution subspectra are not altered appreciably by the downsampling.

256 channels (original) Downsampled to 160 channels. Downsampled to 100 channels.

http://www.mosswinn.hu/midbguide.htm

Further possible database functions

• Automatic spectrum fitting on the basis of experimental parameters (stoichiometry, temperature, external field).

• Identification of sample material (with limitations) on the basis of direct comparison of its spectrum data counts with the spectrum part of (selected) database records, by considering also the measurement temperature.

• The fit model library may also be handled as a library for individual subspectra that could be used also separately to fit pristine spectra.

• Free E-mail database-query service.

Database service computerClient computer

For further details on the MIDB see

http://www.mosswinn.hu/midbguide.htmhttp://www.mosswinn.hu/midbmanual.pdfhttp://www.mosswinn.com/english/midb.htm

Conclusions• A novel Mössbauer spectroscopy database management system has been developed according to a scheme that relies on the coherent action of distributed

database management programs operating on local copies of the whole database stored on the client computers, and interfacing the remote database server via the internet only for the sake of synchronization of database records between the server and the clients.

• The integration of data analysis and database management functionalities in the same application software made it possible to implement functions that present an advance in the field of Mössbauer database applications as well as in the field of Mössbauer data analysis.

• Only the records contributed to by the community of researchers can turn the database into being capable to realize the advanced features and possibilities brought about by the new database concept.

• Several functions of MossWinn have been identified where the utilization of parallel computing techniques are beneficial provided that a multi-core processor

is used for the execution.

• The development of the MossWinn program continues.

Thank you for your attention!

Split distribution subspectra

H.M. Widatallah, S.H. Al-Harthi, C. Johnson, Z. Klencsár, A.M. Gismelseed, E.A. Moore, A.D. Al-Rawas, C.I. Wynter, D.E. Brown: FORMATION, CATIONIC SITE EXCHANGE AND SURFACE STRUCTURE OF MECHANOSYNTHESIZED EuCrO3 NANOCRYSTALLINE PARTICLES, Journal of Physics D: Applied Physics 44 (2011) 265403.

151Eu