Transcript Records - MossWinn

MossWinn - Methodological Advances in
the Field of Mössbauer Data Analysis
Zoltán Klencsár
Budapest, Hungary
http://www.mosswinn.hu
[email protected]
ISIAME 2012 - Dalian - China
MossWinn Development Timeline
2011
2010
MossWinn Internet Database
MossWinn 4.0Pre
Code compiled with
Delphi 2007 to 32
bit native Windows
executable.
2005
2001
2000
1998
1997
1996
Novel database service put into operation.
MossWinn 3.0i xp
MossWinn 3.0i
MossWinn 3.0Pre & 3.0
MossWinn 2.0 & 2.0i
MossWinn 2.0Pre
MossWinn 1.0 & 1.0i
1995
Code compiled with
Borland Pascal 7.0
to 16 bit DOS
protected mode.
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.
Fixed mouse pointer issues on Windows XP.
Completely new, advanced FIT menu system integrating
distribution and discrete line fitting, wide selection of
nuclides, Hamiltonian models and geometries, GoldanskiiKaryagin effect, “Insight” system for simultaneous fitting,
handling external (user-written) theories in DLLs, etc.
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.
Discrete line fitting, distribution fitting, Mössbauer line
sharpening, noise filtering, Lorentzian & Pseudo-Voigt
functions, Evolution Algorithm, Table Maker.
MossWinn Internet Database
(MIDB)
Parallel computing on multi-core
processor based systems.
Split distribution subspectra
H.M. Widatallah et al.: J. Phys. D:
Applied Physics 44 (2011) 265403.
Novel multifunctional HTMLbased fit report system with
MIDB database link
Further developed StD
calculation system
Further theories
1, Fe2+ — Fe3+ electron exchange relaxation
( to be released in 2012)
http://www.mosswinn.hu/DLLs/
Provides support for the saving &
reloading of multiple fit models for the
same spectrum.
Support for normalized spectra, and for
the graphical output of the correlation
matrix.
F.J. Litterst, G. Amthauer:
Phys. Chem. Minerals 10 (1984) 250.
R.H. Herber, H.Eckert:
Phys. Rev. B 31 (1985) 34.
Mössbauer databases
accessible via the internet
• MEDC database
Mössbauer 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 Database
Mount 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
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.
Database copy
Database copy
Researcher
(B)
Software
Researcher
(A)
Software
Synchronization
Database copy
Database
Researcher
(C)
Publication
(data (data)
+ software)
(remote)
DB
service
DB
editor
provider
Software
Database copy
Researcher
(D)
Software
Synchronization
Database copy
Researcher
(E)
Software
MossWinn Internet
Database
(MIDB)
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.
500
points
Records that contain a faithful representation of the fit model that
was fitted to the included spectrum by the author.
Downsampled
Straightforwardly
realized by using MossWinn’s model coding system.
to
255
points
+ 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
Interface to
functions
Database
functions
Database
data
Record
structure
Steps of record publication
I. Fit spectrum, calculate StD
Steps of record publication
II. Enter experimental and special parameters
Required
fields
Source nuclide
Stoichiometry
Temperature
IS reference
Ext. magn. field
57Fe
- bcc iron , T=R
- BaSnO3 , T=R
125Te - Mg TeO , T=R
3
6
151Eu - EuF , T=R
3
161Dy - DyF , T=R
3
121Sb - CaSnO , 4.2K
3
129I - ZnTe , 4.2K
141Pr - PrF , 4.2K
3
237Np - NpAl , 4.2K
2
197Au - Au metal, 4.2K
119Sn
Corresponding
and
First author
Steps of record publication
III. Downsample spectrum & finalize record content
Steps of record publication
IV. Preview & publish record
Query & browse database records
1. Query database records
2. Browse database records
2. Browse database records
Browse fit models in database records
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
Yj
yi
D
D
For spectra measured of the same material but under different, though not essentially different experimental
conditions, we may encounter:
n 
Δ
d

Take the common part of the velocity range.
n w
w in
Choose the count with
theclosest velocity
number of
record data
points
in
• Different
base-line
level
These can be accountedTfor by a linear 
transformation.
the high resolution (own) spectrum.
Find m and b such that
Δ T (m, b) 
• Different size of the effect
• Different
velocity
width of the
velocity
rangerange
of D
• Counts given at different velocity values
2
(
my

b

Y
)
 i
j
Over ( xi , yi ) points of
Mrecord for which xi D .
where
D
Y j belongs to a velocity value closest to that of y i .
is minimum,
Rank records according to the fitness of their measurement part
with respect to your own spectrum under study
MIDB – Compound Summary
http://www.mosswinn.hu/midbsummary.htm
HTML FitLog with database link
Once a day
• Synchronize with active MIDB server.
• Create and upload MIDB summary.
• Create and upload record summary files.
Client computers
MIDB rescue server
MIDB maintenance
computer
1
GB
MIDB main server
Download information about the internet
address/access of the main MIDB server.
Download summary files of MIDB records
missing from the local client computer.
http://www.mosswinn.hu
http://www.mosswinn.com
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.
Client computer
Database service
computer
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.
For further details on the MIDB see
 http://www.mosswinn.hu/midbguide.htm
 http://www.mosswinn.hu/midbmanual.pdf
 http://www.mosswinn.com/english/midb.htm
Thank you for your attention!
Split distribution subspectra
151Eu
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.