New feature: deal with TopSpin 3.x and 4.x peak picking files, and with SpinWorks 4.
New feature: the output also includes the results of a moment analysis of the spinning.
New feature: an error analysis of the initial guess is also included in the report.
New feature: using the Error Inspector, the error surface about the best fit can beĮxported as text file for use with spreadsheet applications.
The range 0 ≤ μ ≤ 50 are now possible (compared to ± 15 ssbs and μ ≤ 30).
New feature: the Herzfeld-Berger tables got recalculated to allow for more spinning sidebandsĪnd greater spans: spinning sideband orders in the range from -30 to +30, and values of μ in.
This slide show demonstrates the display of contours and of stick spectra:
have a look at the help file, if you need more details: PDF (3.3 MB).
Interactive fitting is possible, using stick spectra representing experimental and calculated spectra.
The rms error can be displayed as contour map or exported to a file for use with spreadsheet software.
The best fit can be graphically displayed as symbol in the contour plot or by comparison of stick spectra using experimental and.
Uses the Marquardt-Levenberg nonlinear least-squares fitting procedure to refine the tensor parameters.
Starting guesses for the iteration can be obtained automatically using a grid-search, or can be provided interactively.
The intensities can be displayed as contour diagrams giving a very instructive visual display of the quality of the data.
Parses Bruker TopSpin/XWinNMR/WinNMR and SpinWorks (by Kirk Marat, University of Manitoba) integrals or peak-picking files.
Values of μ in the range 0 ≤ μ ≤ 50 (the original tables
The program uses extended Herzfeld-Berger tables, allowing input of up to 30 SSB's and.
HBA should also run under Linux using Wine or under Mac OS, also using Wine. To yield chemical shift tensor information.
A 32 bit program that runs under MS Windows XP and above and assists in the analysis of spinning-sideband (SSB) intensities in MAS NMR spectra.