Most recent major modifications or corrections to
programs in PROSPE
table only lists reasonably significant modifications -
smaller incremental changes are made all the time.
To establish whether you are using the current version of
a program check the version date at the top of the
program listing or as displayed on running the
||Reformatting of XIAM output into a form with improved readability (in similarity to operation of PIFORM ,VIFORM , and ERHRES)
|Elimination of the irritating disappearance in
Windows 10 of part of the bottom information line in both programs (as
well as in FFTS, V6_20, and VKIEL)
||Modification by Sven Herbers of the XIAM program of Holger Hartwig, allowing the use of two more internal rotation parameters.
||New version of Vadim Ilyushin's RAM36
program for fitting internal
rotation with 3 and 6 fold barriers using
transitions with resolved/unresolved nuclear quadrupole hyperfine
Accessory programs VIFORM, VADCAT , LINVAD now allow operation of both RAM36 and RAM36hf within the scheme of the AABS package.
||Option initiated with key 4 programmed in both SVIEW_L and ASCP_L
for autoscaling the Y-axis of the current spectrum viewport. Very
useful for working with segmented spectra or highlighted transition
sequences of varying intensity.
||This program can now read and process .DAT files from the FTMW++ program of Jens-Uwe Grabow.
A collection of such processed files can be further inspected and synthesised into a single spectrum with program V6_20 for integrated use within the AABS package.
||FID fitting in the time domain (updated version of program DECAYSBN of Juergen Haekel from the Kiel laboratory)
||Program for calculating potential barrier for a
single internal rotor from torsional transitions or splittings
(deposited by Peter Groner). This is an accessory program
|Linux operation of these programs was tested on
Ubuntu/Wine with installation steps as described in the links (note
that such tests were carried out earlier but were much less
||Improved integration of ERHAM with the AABS package:
new instructions, and new
||Significant update for improved stability and better
automatic subset statistics (especially if .PAR and .LIN files are accessible
together with the .FIT file).
||New program for FFT
processing of supersonic expansion free induction decay data (chirped
pulse and Balle Flygare type).
Looks like PROSPE had a quiet 15th anniversary, at least when
counted from its official
creation date. There has been further steady development
over the last few years as highlighted for some of these more
- AABS - for a quick check on new
features you can inspect the key-maps sview_l_keys and ascp_l_keys but complete documentation
is only available in the AABS_HELP.CHM file. Some specific
- SVIEW_L - more spectral modification
and display options and the 0 key operation for inserting predicted
lines into the fitting data file. More detailed listing in
the 'modification history' section of this file
- ASCP_L - many improvements to the
automatic difference frequency plots in the Loomis-Wood screen,
further details in the 'modification history' section of this file.
- PMIFST - direct input from
CFOUR/Firefly/Gaussian computing packages, hydrogen bond
detection options, generation of connectivity input for use in
- STRFIT - improved input error
diagnostics, better documentation, new capabilities for high
symmetry, easy exclusions of constants from fit
- CORSCL - improved automatic generation
of predictions for popular single and double isotopic
- PIFORM - comprehensive statistics for
subsets of the overall data set. Various other
post-processing programs in the PICKETT section have also been
updated, as well as the crib_sheet and the annotated official
||New program for
applying the venerable pseudo-diatomic approximation to weakly bound
dimers. Easy to use and carries out traceable calculations with
the various versions of the formulae.
||Vadim Ilyushin's program for fitting internal
rotation with 3 and 6 fold barriers made available
|All three programs significantly updated.
EVAL now evaluates the
much requested uncertainties in dihedral angles and CORSCL features automated prediction
for single isotopic substitutions.
||Reworked keyboard input in order to
cure the sporadic problem of lost keystrokes. B/W colour scheme now
also possible. All users are highly recommended to upgrade.
||Rewritten gle script output with selection from several
preset drawing styles.
||Many incremental changes and several
new features including:
- modified line blanking and baseline subtraction in SVIEW_L
- settable frequency axis flags (V key) and Loomis-Wood comb mode (O
key) in ASCP_L
||New subpage created for primary data
associated with past investigations, which is also to serve as a
collection of worked examples.
|Many changes to the generated
gle scripts for easier incorporation of
the resulting diagrams in presentations.
||The recommended scientific paper
citation for the PROSPE site (in response to specific questions on
this matter from some users).
||Many changes to both ASCP_L and SVIEW_L, and to their
documentation. You need to download both EXE files and the
AABS.CHM file (dated 29thJuly or later) in order to upgrade.
||New section on 'traps for unwary SPFIT users'
added as a reaction to regular reappearance of some
||Improved pure cm-1
operation when using SPFIT/SPCAT.
||Upgraded to Intel Visual
||New version of the program for
uploaded by the author, as well as several utility programs to aid in
the use of BELGI.
||New version uploaded by its author,
the derived program ERHAMZ was modified accordingly, as well as
programs and instructions for use of ERHAM within the
||Software package for RECovery of legacy paper SPEctra
||Elimination of another small bug
affecting the use of the Laurie parameter (that was in effect
since April2005). Use the H2O benchmark to check
that the calculation is correct.
||Elimination of a bug affecting the rm(2) calculation
- minor modification but relevant for the d constants
||Many further modifications and a comprehensive help
||Major upgrades of both ASCP_L and SVIEW_L including dynamic memory
allocation and new Loomis-Wood modes.
||Upgrade to also carry out a weighted fit.
||Upgrade of program to deal with up to 100 atoms and
of its PED calculation
||Another new program added to the Internal Rotation section
||New program added to the Internal Rotation section
Major upgrade of the program to perform checks and sorting of
.LIN files for SPFIT.
Dataset checks performed by ASFIT have also been upgraded to
the same level.
Software package for Assignment and Analysis of Broadband Spectra including the use of
Loomis-Wood displays and SPFIT/SPCAT or ASFIT/ASROT for
The two AABS graphical
viewers of spectra (SVIEW_L) and of predictions
(ASCP_L) are now
recommended also for standalone operation. The development of
ASCP and SVIEW has been stopped, but their
subpages should still be consulted for useful additional
||Automatic line counting, PAR+LIN output, and
datafile checks for line duplication and incorrect blend
||Increase in the number of lines that can be
predicted and sorted
||Now fits also the rm(1),
rm(2L), etc. geometries of
Watson et al., J. Mol. Spectrosc. 196, 102
||Stick diagram can now optionally be augmented by a
simulated spectral contour for zeroth, first or second derivative of
Gaussian or Lorentzian lineshape function.
||Modification to the full imaginary formulation to
fit the combination of mc and other dipole
||Fitting of planar moments of
||Fitting of blended lines.
||New Molecular modeling
||PMIFST ASCP SVIEW
||New CVF6.6A graphics for best Windows compliance so far, all three programs
now have integral icons and their own configuration
hii and DFBETAS statistical
||Fitting of the chi_d
||Improved baseline subtraction and
allowance for user configurability.
||New program for generating lines of
OCS for spectrometer calibration.
||Major overhaul, including direct
input of .CAT files from SPCAT.