Experimental
techniques of contemporary high-resolution spectroscopy
can result in a deluge of experimental data in the form
of multi-million point length spectra containing well
over 100000 lines. The associated data reduction problem
is being actively tackled in several research groups and
below is a brief summary and starting links to the
various approaches that have been developed. All
packages are for the Windows world and all are freely
available from the authors, either by a straightforward
download or on request. In most cases emphasis has been
placed on being able to carry out graphical analysis
based on Looms-Wood type plots of recorded spectra. In
this respect the interactive Loomis-Wood program
developed in the Winnewisser laboratory in Giessen,
Germany was of pioneering importance.
The current packages can be subdivided into two
groups. The first group consists of those that stem from
applications in rotational spectroscopy:
AABS,
CAAARS,
JB95, SMAP (in
alphabetical order)
A second group of packages results from analysis
of vibration-rotation spectra in the infrared:
ATIRS,
INFIA,
Loomis-Wood
Add-In, LWW, PGOPHER
(also in alphabetical order)
Most of these packages, especially those based on the
SPFIT/SPCAT engine for fitting and prediction, should in
principle be able to deal with both pure-rotation and
rotation-vibration spectra.
| Package: |
AABS = Assignment
and Analysis of Broadband Spectra |
| Author: |
Zbigniew
KISIEL |
| Institution: |
Institute
of Physics, Polish Academy of Sciences, Warsaw,
Poland |
| Website: |
http://info.ifpan.edu.pl/~kisiel/prospe.htm |
| Download: |
All files directly
downloadable from the webpage |
| Examples: |
Yes - a sample
project for lactic acid and mini-tutorial are on
the webpage |
The impulse to
write this package came from the need to deal with FASSST
spectra on relatively low-end computers. The package
turned out to be very useful for the analysis also of the
MMW rotational spectra recorded in our Warsaw laboratory,
as well as for supersonic expansion FTMW spectra.
AABS can use both ASFIT/ASROT and SPFIT/SPCAT
packages for fitting and prediction. In the latter case AABS will successfully deal with any spectroscopic
problem that can be described with the available six
quantum numbers per energy level.
The AABS package has been described in:
- Z.Kisiel, L.Pszczolkowski,
I.R.Medvedev, M.Winnewisser, F.C.De Lucia,
E.Herbst, J.Mol.Spectrosc. 233,231-243(2005)
| Package: |
CAAARS = Computer
Aided Assignment of Asymmetric Rotor Spectra |
| Author: |
Ivan
MEDVEDEV |
| Institution: |
Department
of Physics, The Ohio State University, Columbus,
Ohio, USA |
| Website: |
http://www.physics.ohio-state.edu/~medvedev/caaars.htm |
| Download: |
Self extracting rar
archive can be downloaded immediately after
registration. The archive contains v3 of CAAARS,
but note that the package was already at v4 in
the first half of 2006. You also need to get
the commercially available Igor Pro
program.
|
| Examples: |
None in the
distribution package. |
This
originated as an in-house package to deal with the FASSST
spectra recorded at Ohio State. The package has been used
intensively in many different analyses, and can be
obtained once you fill the web request form. It has
been designed to use SPCAT/SPFIT, and there are rumours
that it also works with Peter Groner's ERHAM. Regrettably
you cannot read any documentation prior to downloading,
and the documentation accompanying the package itself is
minimal.
CAAARS is
actually an add-on to the commercial IGOR PRO program, so
you have to buy that first. If you are serious
about processing very extended spectra then the purchase
of IGOR PRO might be a good step anyway, as it is a very
efficient, no-nonsense, program for dealing with very
large datasets.
The CAAARS package has been described in:
- I.R.Medvedev, M.Winnewisser,
B.P.Winnewisser, F.C.De Lucia, E.Herbst, J.Mol.Struct.
742, 229-236 (2005)
| Package: |
JB95 Spectral Fitting
Program |
| Author: |
David
F. PLUSQELLIC |
| Institution: |
Optical
Technology Division, National Institute of
Standards and Technology, Gaithersburg, USA |
| Website: |
http://physics.nist.gov/Divisions/Div844/facilities/uvs/jb95userguide.htm |
| Download: |
Package documentation
and tutorial are available on the web page, and
the package itself can be downloaded after typing
in your email. |
| Examples: |
Not available,
although the documentation is based upon a
discussion of a sample project in the directory 1fnMW.
The contents of this directory does not seem to
be available on the web but perhaps the author
will provide it if requested. |
This package
was created to deal with the results of the broadband
spectra acquired by the NIST auto-scanning FTMW
spectrometer. The package consists of the main jb95 GUI module, and three ancillary programs:
| iar95
- |
calculation of
rotational spectra |
| quad95
- |
fitting of
nuclear quadrupole structure (single nucleus to
2nd order perturbation theory) |
| ga95
- |
fitting of
constants using the genetic algorithm method |
| Package: |
SMAP SubMillimeter
Analysis Program |
| Author: |
Brian
DROUIN ? |
| Institution: |
Jet
Propulsion Laboratory, Pasadena, California, USA |
| Website: |
http://spec.jpl.nasa.gov/ftp/pub/calpgm/SMAP/ |
| Download: |
Installation package
directly downloadable, but no help system and no
documentation. |
| Examples: |
Not available. |
This is an
in-house package for dealing with spectra recorded at jpl
and promises to do a lot once you find out how to use it.
Spectra can be in several different formats, among them
simple ASCII two-column frequency,intensity format
(called .dat in the input options).
| Package: |
ATIRS = Asymmetric Top InfraRed Spectra |
| Author: |
Nicola
TASINATO et al. |
| Institution: |
Dipartimento di Chimica Fisica,
Università Ca' Foscari di Venezia, Venezia,
Italy |
| Website: |
http://venus.unive.it/molspectragroup/Software/Software.htm |
| Download: |
Documentation
available on the website, package is sent by
email once registration request is processed by
the authors. It is necessary to install
Microsoft .NET Framework v2.0 (available from
Microsoft) to run the ATIRS
modules.
|
| Examples: |
None in the
distribution package. |
This package
consists of three modules:
| VLW
- |
Visual Loomis
Wood |
| VCALPGM
- |
Visual CALPGM,
which is a graphical front-end for Pickett's
SPFIT/SPCAT |
| VSS
- |
Visual Spectra
Simulator |
The programs are written in Visual Basic 2005, hence the
requirement for Microsoft .NET Framework 2.0. Note that
you typically will have to download the: "Microsoft
.NET Framework Version 2.0 Redistributable Package
(x86)" 22.4 Mb and not, for example, the ".NET
Compact Framework 2.0 Service Pack 1
Redistributable" which does not work, even
though it implies that it is a Service Pack to the first
package.
The package was
first presented at the PRAHA2006 conference.
| Package: |
INFIA = Program for
Rotational Analysis of Linear Molecule Spectra |
| Author: |
Robert
BROTHERUS. |
| Institution: |
Laboratory
of Physical Chemistry, University of Helsinki,
Finland. |
| Website: |
http://fkassistant.pc.helsinki.fi/infia/infia.html |
| Download: |
Documentation
available on the website, package is sent by the
author on request. |
| Examples: |
Yes - three
different projects, for CO, DCCBr, and CH3Br
available in the distribution package. |
This was the
first published Windows program with Loomis-Wood grahical
assignment capabilities. Developed for analysis of
multistate linear-rotor vibration-rotation spectra, and
can deal with the various possible resonances.
A comprehensive description of INFIA has been published in:
- R.Brotherus, J.Comput.Chem.
20, 610-622 (1999)
| Package: |
Loomis-Wood Add-In |
| Author: |
Christopher
F. NEESE |
| Institution: |
Department
of Physics, University of Chicago, Chicago, USA |
| Website: |
http://fermi.uchicago.edu/freeware/LoomisWood.shtml |
| Download: |
Package
documentation and tutorial are available on the
web page, and the package itself can be
downloaded after typing in your email. You also
need to get the commercially available Igor Pro
program.
|
| Examples: |
Yes - a sample
project for ethylene is included in the
distribution package. |
This package,
as the name implies, is in the form of a set of routines
for the versatile IGOR PRO program for graphical analysis
of data. It seems to be tailored to be used in analysis
of spectra of linear molecules. Considerable effort has
gone into documentation of this package. There is a
web-based manual, a tutorial, as well as a help file
added to the Igor Pro help system. The tutorial ends with
a very apt paragraph, which is applicable to all packages
compared on this page:
... Remember, the Loomis-Wood Add-In is just a tool.
At all times, you need to understand what you are doing
to get meaningful results. The add-in is not a tool to
allow novices to assign complicated spectra. The add-in
is a tool to help spectroscopists assign spectra faster
with fewer mistakes, since the add-in minimizes the need
to manually assign and manipulate line-lists. In
particular, do not neglect to examine the actual spectrum
to make sure your assignments make sense.
The package was presented at the 2005
OSU Symposium.
| Package: |
LWW = Loomis
Wood for Windows |
| Author: |
Wieslaw
LODYGA et al. |
| Institution: |
Department
of Chemistry, Adam Mickiewicz University, Poznan,
Poland |
| Website: |
http://www.lww.amu.edu.pl/ |
| Download: |
Documentation
available on the website, package is sent by the
authors on request. |
| Examples: |
None available,
although the authors provided a sample project
for LWW
when requested. |
This program
comes in two flavours:
| LWW
- |
for symmetric top molecules |
| LWWa
- |
for asymmetric top molecules
(just announced) |
The format of
input and output files is configurable so it is possible
to combine the programs with different fitting/prediction
packages. The default fitting program for LWW is Petr
Pracna's SimFit, and the quantisation is J,K,l,v.
LWWa
is stated to work with SPFIT/SPCAT, using J,Ka,Kc,v
quantisation.
The package was
first presented at the PRAHA2006 conference.
| Package: |
PGOPHER, a program for
simulating rotational structure |
| Author: |
Colin
WESTERN |
| Institution: |
School
of Chemistry, University of Bristol, UK |
| Website: |
http://pgopher.chm.bris.ac.uk/ |
| Download: |
Installation package
directly downloadable, help system in the
program, extensive online documentation on the
author's website. |
| Examples: |
Sample data files ,
as well as interactive samples are available on
the website |
The program
promises not only to simulate, but also to fit rotational
structure in vibrational of electronic spectra of linear,
symmetric and asymmetric top molecules. Interstate
interactions can be accounted for, and it appears that
pure rotational spectra can also be dealt with. Frequency
calibration of
The package was
presented in communication TH12 at the 62nd OSU
Symposium, 2007.
|