SpecDis is offered as-is, without any warranty!
SpecDis is freely available for non-commercial use (if you are in doubt, contact me via email), if you use it for publications please cite SpecDis as:
T. Bruhn, A. Schaumlöffel, Y. Hemberger, G. Pecitelli, SpecDis version 1.71, Berlin, Germany, 2017, https:/specdis-software.jimdo.com.
and/or:
SpecDis: Quantifying the
Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra, T. Bruhn, A. Schaumlöffel, Y. Hemberger, G. Bringmann, Chirality 2013, 25, 243–249.
see also:
Good Computational Practice in the Assignment of Absolute
Configurations by TDDFT Calculations of ECD Spectra, G. Pescitelli*, T. Bruhn*, Chirality 2016, 28, 466-474.
The Windows Version of SpecDis has been compiled on a Win 10, 64 bit system, it is however only a 32 Bit software. It has been tested under Win 7 and Win 10 only.
Download
Windows version
The following Linux version has been compiled under Opensuse Leap 42.3 using GTK2. Dont forget to make the file executable.
Download Linux,
GTK 2
SpecDis uses gnuplot to produce plots of publication quality, it is tested with versions up
to 5.1. EPS spectra should be plottable with all 4.x version but for png plotting you need at least version 4.6.
Changes since 1.70.1
We fixed a bug in the spectra extraction tool, rotational strength values of ORCA 4.X calcualtions were wrongly multiplied by a factor of ~474 (conversion from au to cgs units)!
further changes:
- recoded the drawing algorithm, general performance of SpecDis should be much better now
- the tool 'extract Heat' files can now also extract free energies from ORCA 4.x freq calculations
- peak picking for UV/ECD in wavenumbers added
- similarity tool now works for wavenumbers, too
- removed the multi scale tool
- removed a bug in the loading routine of gaussian files, in cases where root was not 1 the algorithm sometimes produced errors (thanks Angelo for reporting the bug)
Changes since 1.70
Suppoprt for ORCA 4.0 has been added (you can directly load sTD results now)
Changes since version 1.64
- Combined UV and ECD as well as IR and VCD to one Tabsheet each, spectra are still plotted separately
- Added a peak picking tool for UV/ECD and IR/VCD (both UV and ECD or IR and VCD have to be loaded, otherwise the peak picking will not work)
- The algorithm for the search of best band width and shift value for CD spectra has been changed: now the algorithm searches the best delta_ESI value, however, best Similarity values are still
given. For this the algorithm checks if the comparison of the curves should be done for the normal CD or the enantiomeric one (only the checkbox for enantiomeric CD has to be checked)
- The workflow for weighting has been simplified: If no directory is given, SpecDis will search the heat files within the same directory as the bil files. If you want to select a different
directory and no dir has been given before, SpecDis will automatically propose the upper directory and/or you can select the one you wanted afterwards. SpecDis will not change the directory
anymore, which means if you want to weight the spectra of different methods with the same heat it is not neccessary to give the directory again.
- It is now possible to use wavenumbers instead of wavelength (see settings, exp data still has to be in wavelength!), you can save to xy files, and plotting should also work. Peak Picking and
Similarity determinations do currently not work with wavenumbers, if you are interested in this, send me an email.
- number of possible conformations for the Boltzmann weighting has been increased from 100 to 500
- SpecDis reads JASCO VCD files directly (IR and VCD), however you still need two files with the corresponding file extensions (ir.exp.xy or vc.exp.xy)
- After UV weighting it is possible now to add an ECD spectrum via the menu
- The loading routines for additional spectra have been improved, it is now possible to remove selected curves or to cancel the dialog
- Temperature for Boltzmann wheighting can be given now in the sum spectra dialog, 298K is still default
- A possibility to do overlay plots of VCD/IR spectra with gnuplot has been added (see respective plot settings)
- The g factor will be calculated for selected peaks
- After loading an experimental spectrum as first curve it is possible now to add a corresponding UV/ECD curve (see menu 'ECD' or 'UV')
- Added support for Gaussian16 files
- Extract Heat files can now also extract free energies from Gaussian09/16 freq calculations
Minor fixes
- Code updated so that it works with FPC 3.x and Lazarus 1.6
- Corrected a bug in plotting an UV/ECD as png: in Gnuplot 5.x the color sequence has been changed and the plotting algorithm for png has been adjusted to this now.
- Gamma and Scaling factor of the first curve (if calculated) will be displayed now in an overlay VCD plot
- Corrected a bug that appeared at startup of SpecDis under Win10
- Corrected a bug in the gnuplot interface, before the normal VCD was plotted instead of the requested enantiomeric VCD
- Fixed the invalid float bug that occured during UV plotting with user defined y-axes
- Fixed a bug that did not reset scaling factors and max values when loading a new project
- After weighting the correct tabsheet will open automatically
SpecDis, including a preliminary manual
SpecDis is tested under Windows 7 SP1 and Suse Linux Enterprise Server 11.3, Windows 8 has not been fully tested but the Win7 version should work correctly. For Windows 7 (as
well as 8) SpecDis has to be installed on a partioned disk other than c:\, otherwise one might get administrator-right problems.Win XP and Vista are no longer supported!
SpecDis, including a preliminary manual
After unzipping under Linux the SpecDis binary has to be made executable by using:
chmod ugo+x SpecDis164
SpecDis uses gnuplot to produce plots of publication quality, it is tested with versions up
to 5.1. EPS spectra should be plottable with all 4.x version but for png plotting you need at least version 4.6.
SpecDis now reads the results of simplified TDDFT calculations (the tda.dat file) done with the sTDA
executable provided by the Grimme group, University of Bonn.
- SpecDis shows experimental and G09-calculated VCD and IR spectra
Summation of VCD and IR spectra added
Calculated VCD and IR spectra can be exported as bil and xy files
automatic extraction of VCD and IR data from several log/out files
- corrected a bug with scaling in 3D chromatograms, before the first chromatogram was not scaled at all
- corrected a bug in the heat and spectra-extract algorithms that prevented extraction of energies or spectra on Linux systems
- removed a bug in the similarity algorithm that sometimes gave the 'invalid floating point operation' error
- automatic extraction of ECD/UV now reads excitation in a range of 100-4000nm (before only 100-1100nm)
- added the possibility to select a separate directory for heat files in the boltzmann weighting tool
- number of xtics increased to 10, numbers at the x axis should be less weird now
- units are given now in bil files (VCD/IR and ECD/UV)
- added a plausibility check for wavelength, shift, wavenumber, and scaling factor values so that SpecDis produces less error messages, senseless values (e.g. x1 larger than x2, non
numerical inputs) will be ignored now
- automatic extraction extended, one can choose now if the folder or subfolder is searched for data
- weighting factors for ORD are shown in the summation tool
- autoscaling checkbox added for ORD, now the ORD data of a second file can be shown in the same scale as that of the first file
- plotting routines for eps were slightly changed to fit to gnuplot version 5.x
- corrected a bug in ECD plotting, the bar spectra of an enantiomer is plottable now with Gnuplot (before the normal CD was plotted instead)