Current Version: SpecDis v1.51

SpecDis is a small tool to process the results of quantum-chemical CD or UV calculations. It supports diverse software packages like ORCA, Gaussian03, Gaussian09, Turbomole (escf, ricc2),  or Grimme´s DFT/MRCI software package.

SpecDis can visualize the computational results and has several possibilities to further process the spectra. Some of the features of SpecDis are:

• compare calculated CD or UV spectra directly with experimental data (up to 5 curves)
• Gauss and Lorentz curve generation
• provide an enantiomeric CD spectrum
• applying a "UV shift"
• arithmetic or Boltzmann weighted summation of spectra
• plot spectra with gnuplot in a "what you see is what you get" manner
• export spectral curves as *.xy files that can be processed with other software like Excel or Origin
• plot UV and CD traces of HPLC runs
• automatic extraction of heats of formation and spectral data from output files
• preliminary handling of ORD calculations with gaussian03
• Boltzmann weighting of ORD values

 

Acknowledgments:

We are grateful to Dr. Pescitelli (University of Pisa; Italy) for helpfull discussions and beta testing of SpecDis.

 

System Requirements

SpecDis is tested under Windows 2000, XP SP3, Vista SP1, and Windows 7 SP1. For Windows Vista and Windows 7 Specdis has to be installed on a partioned disk other than c:\, otherwise one might get administrator-right problems.

The Interface to Gnuplot is tested up to version 4.4

 

Screenshot of SpecDis.

Major changes since version 1.50

• solved some issues with Windows 7 and Windows Vista, SpecDis should now work properly
• solved a problem with Gaussian09-Rev-B.01 files
• now up to five chromatograms or CD/UV spectra can be compared
• *.log and *.out files can be loaded directly as second (third, forth, fifth) spectrum
• rotational strength values from the ORCA mrci_module will be converted from a.u. to 10-40*sgs units automatically
• changed the file format of plotted chromatograms from ps to eps
• chromatogram plots are no longer in landscape but in portrait format
• added the possibility to plot 3D chromatograms with gnuplot (UV traces only)
• possibility to use different shifts for calculated spectra has been added (tools --> multi shift)

Major changes since version 1.45

• changed the range of the displayed spectra to 100-1100nm
• added support for Gaussian09 files
• added support for Turbomole ricc2 files 
• results of g03 calculations no longer need the #P keyword
• UV, CD and ORD spectra can be plotted as png
• replaced the 'non-relative units' checkbox by 'auto scaling'
• improved the 'extract spectra' tool, the routine will now also look for escf, ricc2, and g09 files
• substantially improved the plotting routines
• drag & drop with HPLC-data works now correctly
• calculation of Lorentzian or Gauss curves for UV spectra corrected (sometimes absolute values were too high)
• ... and several more minor bugs have been removed
  
  

Download

You can freely download this software, but if you use it for publications please cite SpecDis as:

T. Bruhn, Y. Hemberger, A. Schaumlöffel, G. Bringmann, SpecDis version 1.51, University of Wuerzburg, Germany, 2011.

Download SpecDis together with a short manual  as a rar-archive from the following link:

If you have any questions or suggestions feel free to send an email to bruhn@chemie.uni-wuerzburg.de, hemberger@chemie.uni-wuerzburg.de, or schaumloeffel@chemie.uni-wuerzburg.de.

Publications using SpecDis

Applications of SpecDis from our group (selection):

S. Loesgen, T. Bruhn, K. Meindl, I. Dix, B. Schulz, A. Zeeck, G. Bringmann; (+)-Flavipucine, the Missing Member of the Pyridione Epoxide Family of Fungal Antibiotics; Eur. J. Org. Chem. 2011, 5156–5162.

C. Brückner, D. C. G. Götz, S. P. Fox, C. Ryppa, J. R. McCarthy, T. Bruhn, J. Akhigbe, S. Banerjee, P. Daddario, H. W. Daniell, M. Zeller, R. W. Boyle, G. Bringmann; Helimeric Porphyrinoids: Stereostructure and Chiral Resolution of meso-Tetraarylmorpholinochlorins; J. Am. Chem. Soc. 2011, 133, 8740–8752.

C. Büchold, Y. Hemberger, C. Heindl, A. Welker, B. Degel, T. Pfeuffer, P. Staib, S. Schneider, P. J. Rosenthal, J. Gut, J. Morschhäuser, G. Bringmann, T. Schirmeister; New cis-Configured Aziridine-2-carboxylates as Aspartic Acid Protease Inhibitors; ChemMedChem 2011, 6, 141–152.

L. Liu, T. Bruhn, L. Guo, D. C. G. Götz, R. Brun, A. Stich, Y. Che, G. Bringmann; Chloropupukeanolides C–E: Cytotoxic Pupukeanane Chlorides with a Spiroketal Skeleton from Pestalotiopsis fici; Chem. Eur. J. 2011, 17, 2604-2613.

L. Du, J. Ai, D. Li, T. Zhu, Y. Wang, M. Knauer, T. Bruhn, H. Liu, M. Geng, Q. Gu, G. Bringmann; Aspergiolides C and D: Spirocyclic Aromatic Polyketides with Potent Protein Kinase c-Met Inhibitory Effects; Chem. Eur. J. 2011, 17, 1319–1326.

G. Bringmann, G. Lang, T. Bruhn, K. Schäffler, S. Steffens, R. Schmaljohann, J. Wiese, J. F. Imhoff; Sorbifuranones A-C, sorbicillinoid metabolites from Penicillium strains isolated from Mediterranean sponges; Tetrahedron 2010, 66, 9894-9901.

G. Bringmann, T. Gulder, B. Hertlein, Y. Hemberger, F. Meyer; Total Synthesis of the N,C-Coupled Naphthylisoquinoline Alkaloids Ancistrocladinium A and B and Related Analogues; J. Am. Chem. Soc. 2010, 132, 1151-1158.

M. Xu , T. Bruhn, B. Hertlein, R. Brun, A. Stich, J. Wu, G. Bringmann; Shuangancistrotectorines A-E, Dimeric Naphthylisoquinoline Alkaloids with Three Chiral Biaryl Axes from the Chinese Plant Ancistrocladus tectorius; Chem. Eur. J. 2010, 16, 4206-4216.

D. C. G. Götz, T. Bruhn, M. O. Senge, G. Bringmann; Synthesis and Stereochemistry of Highly Unsymmetric beta,meso-Linked Porphyrin Arrays; J. Org. Chem. 2009, 74, 8005-8020.

G. Bringmann, K. Maksimenka, T. Bruhn, M. Reichert, T. Harada, R. Kuroda; Quantum chemical CD calculations of dioncophylline A in the solid state; Tetrahedron 2009, 65, 5720-5728.

G. Bringmann, T. Bruhn, K. Maksimenka, Y. Hemberger; The Assignment of Absolute Stereostructures through Quantum Chemical Circular Dichroism Calculations; Eur. J. Org. Chem. 2009, 2717-2727.

G. Bringmann, D. C. G. Götz, T. A. M. Gulder, T. H. Gehrke, T. Bruhn, T. Kupfer, K. Radacki, H. Braunschweig, A. Heckmann, C. Lambert; Axially Chiral beta-beta'-Bisporphyrins: Synthesis and Configurational Stability Tuned by the Central Metals; J. Am. Chem. Soc. 2008, 130, 17812-17825.

Applications of SpecDis by other groups:

P.-M. Allard, E. T. H. Dau, C. Eydoux, J.-C. Guillemot, V. Dumontet, C. Poullain, B. Canard, F. Guéritte, M. Litaudon; Alkylated Flavanones from the Bark of Cryptocarya chartacea As Dengue Virus NS5 Polymerase Inhibitors; J. Nat. Prod. 2011, published online, DOI:10.1021/np200715v.

James W. Walton, Lorenzo Di Bari, David Parker, Gennaro Pescitelli, Horst Puschmann and Dmitry S. Yufit; Structure, resolution and chiroptical analysis of stable lanthanide complexes of a pyridylphenylphosphinate triazacyclononane ligand; Chem. Commun. 2011, 47, 12289-12291.

H. Hussain, I. Ahmed, B. Schulz, S. Draeger, U. Flörke, G. Pescitelli, K. Krohn; Solid-state circular dichroism and hydrogen bonding: Absolute configuration of massarigenin A from Microsphaeropsis sp; Chirality 2011, 23, 617-623.

I. Ahmed, H. Hussain, B. Schulz, S. Draeger, D. Padula, G. Pescitelli, T. van Ree, K. Krohn; Three New Antimicrobial Metabolites from the Endophytic Fungus Phomopsis sp.; Eur. J. Org. Chem. 2011, 2867–2873.

I. N. Siddiqui, A. Zahoor, H. Hussain, I. Ahmed, V. U. Ahmad, D. Padula, S. Draeger, B. Schulz, K. Meier, M. Steinert, T. Kurtán, U. Flörke, G. Pescitelli, K. Krohn; Diversonol and Blennolide Derivatives from the Endophytic Fungus Microdiplodia sp.: Absolute Configuration of Diversonol; J. Nat. Prod. 2011, 74, 365–373.

S. H. Shim, J. Baltrusaitis, J. B. Gloer, D. T. Wicklow; Phomalevones A−C: Dimeric and Pseudodimeric Polyketides from a Fungicolous Hawaiian Isolate of Phoma sp. (Cucurbitariaceae); J. Nat. Prod. 2011, 74, 395–401.

L. E. Schmidt, S. T. Deyrup, J. Baltrusaitis, D. C. Swenson, D. T. Wicklow, J. B. Gloer; Hymenopsins A and B and a Macrophorin Analogue from a Fungicolous Hymenopsis sp.; J. Nat. Prod. 2010, 73, 404-408.

T. Paululat, A. Kulik, H. Hausmann, A. D. Karagouni, H. Zinecker, J. F. Imhoff, H. P. Fiedler; Grecocyclines: New Angucyclines from Streptomyces sp. Acta 1362; Eur. J. Org. Chem. 2010, 2010, 2344-2350.

M. Masullo, C. Bassarello, G. Bifulco, S. Piacente; Polyisoprenylated benzophenone derivatives from the fruits of Garcinia cambogia and their absolute configuration by quantum chemical circular dichroism calculations; Tetrahedron 2010, 66, 139-145.

T. Funaioli, M. Cavazza, M. Zandomeneghi, F. Pietra; On the Chiroptical Behavior of Conjugated Multichromophoric Compounds of a New Pseudoaromatic Class: Bicolchicides and Biisocolchicides; PLoS One 2010, 5, e10617.