General:
- A 16 bit program that runs under MS Windows 3.1, 9x, and NT 4.0
to analyze spinning-sideband (SSB) intensities in MAS NMR spectra
to yield chemical shift tensor information.
- The program uses extended Herzfeld-Berger tables, allowing
input of up to 15 SSB's and values of mu in the range 0 <= mu <=
30 (the original tables have 5 SSB's and 0 <= mu <= 15)
- Parses Bruker WinNMR integrals or peak-picking files
- The intensities can be displayed as contour diagrams
giving a very instructive visual display of the quality of the data
- Starting guesses for the iteration can be obtained automatically
using a grid-search, or can be provided interactively
- Uses the Marquardt-Levenberg nonlinear least-squares
fitting procedure to refine the tensor parameters
- The best fit can be graphically displayed as symbol in
the contour plot or by comparison of stick spectra using experimental and
calculated intensities
- Interactive fitting is possible, using stick spectra
representing experimental and calculated spectra
This slide show demonstrates the display of contours
and of stick spectra:
Changes in 1.4.4 versus release 1.3.1 (15.06.1999):
- Included new Herzfeld-Berger tables that are more accurate at higher values of m. The tables were calculated using a home-made dedicated
program on a Pentium 400 MHz PC and required almost a week of computer time
- added writing and reading of session data as ini type file
- source of intensity data is now documented in the output
- increased the sensitivity of the scroller bar in interactive simulation
Availability
Download the self-extracting setup program for
HBA (676 KB). To install HBA, transfer the package to your PC into
a directory of our choice and execute HBA14.EXE. Follow the on-screen
instructions.
If you find this program useful and publish results obtained from this program,
please include a reference to this program similar to the following:
HBA ver. 1.4, K. Eichele, R. E. Wasylishen, Dalhousie University, 2001.
If you have problems, please feel free to
contact us. Also, we would be
glad to receive other feedback, e.g. bug reports, features you are missing
but might be included in later versions, or questions. You could use, for
example, the questionnaire in the help file as a template for your reply.
If you have any of our other Windows programs, make
sure they are all of the actual release!
[ Go Home ] | last modified: 14.08.2001
