With SwaN-MR you can see and manipulate your NMR spectra on a Macintosh.
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This is the latest version of SwaN-MR (for PowerMacintosh ONLY).
- swan331.sit.hqx (478 Kb): the program itself
- ppcvet.sit.hqx (5 Kb): the repairing tool for damaged SwaN-MR files
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CONDITIONS OF USE
Registration is compulsory. Users of the program will acknowledge that the author is Giuseppe Balacco and that the copyright owner is Menarini Ricerche S.p.a.
Whenever SwaN-MR is employed into a published research work, the following article will be cited:
REFERENCE
SwaN-MR: A Complete and Expansible NMR Software for the Macintosh
G. Balacco
J. Chem. Inf. Comput. Sci. Vol. 34 (1994), pp. 1235-1241
DISCLAIMER
Giuseppe Balacco hereby disclaims all warranties relating to this software, whether express or implied, including without limitation any implied warranties of merchantability or fitness for a particular purpose, and any warranties that results yelded by the program are correct or meaningful. Giuseppe Balacco will not be liable for any special, incidental, consequential, indirect or similar damages due to loss, corruption or misinterpretation of data or any other reason, even if Giuseppe Balacco or an agent of his has been advised of the possibility of such damages. In no event shall Giuseppe Balacco be liable for any damages, regardless of the form of the claim. The person using the software bears all risk as to the quality and performance of the software.
REQUIREMENTS
- machine: a PowerMacintosh ar an FPU equipped Macintosh.
- RAM: itÕs not an issue for 1D processing; for true 2D processing it is recommended to expand the RAM to 12-20 Mb (24 on the PowerMac).
-monitor: 16Ó. If the monitor is smaller SwaN-MR will not cry, but you will.
- System: 7; the extension ÒObjectSupportLibÓ is required on the PowerMac.
- You should be already able to transfer your spectra to the Mac.
CONVERTERS
Varian: XL, VXR, Gemini, Unity.
Bruker: AC, AM, AMX.
20-bit files: Nicolet.
Binary files: GE, MacFID.
ASCII files: real part of transformed spectra.
New converters may be added at any moment and without charge (ask for them!)
DISPLAY OPTIONS
1D: single spectra - overlapped spectra - stacked spectra;
2D: bitmap - intensity plot - contour levels - white-washing;
up to 9 small regions can be simultaneously displayed;
6 different palettes are available for the bitmap representation;
Nearly all elements (1D spectra, scales, headers, integralsÉ) can be moved with the mouse inside the main window.
GRAPHICAL EDITING
Comments can be written or pictures can be copied on the spectrum. These comments remain attached to the peaks they refer to. Different portions of the spectrum can be represented in different colours. Display settings can be exported between different windows.
NUMERICAL EDITING
Data points can be copied and pasted or added/subtracted in other places. Before addition a pre-multiplication is possible. Square matrices can be symmetrized. Any part of the spectrum can be zeroed at any time.
PRINTING OPTIONS
The WYSIWYG principle is implemented throughout the program. PostScript is supported. QuickDraw and PostScript pictures can be exported to other applications. Spectra can be printed with a pen plotter or with any Macintosh compatible printer. In both cases the size of the plot area can be adjusted. Print Preview window.
IMPAGINATION
Up to 99 different pages and 99 sets of comments for each file. Pages donÕt occupy memory. They can be printed in a single operation with the standard Mac command. A very long text can be associated to each file.
EXTRACTION
A 4-dimensional matrix can be extracted from a spectrum for separate treatments. Nested extractions are possible. The sub-spectrum to be extracted can be specified either numerically or graphically. Many subspectra can be projected onto a space of reduced dimensionality.
SYNTHESIS
Many kinds of spectra can be synthesized in time domain upon entering frequency, phase, intensity and width for each line. 1D spectra can be synthesized upon entering chemical shift and coupling constants values, either in frequency or in time domain. Dynamic NMR and anisotropic phases are not supported. Magnetic and chemical equivalence and X approssimation are supported. The X nucleus may have any spin value, while the others may only be 1/2 spins. Up to 9 non magnetically equivalent nuclei (40 in total) can be introduced. Up to 9 such systems can be simultaneously evaluated.
FITTING
Simple interpolations to obtain the frequency/width/distance values with a click of the mouse.
Shape-fitting to n lorentzian or n gaussian functions with starting values specified graphically.
Total lineshape fitting of complex spin systems at three levels: graphic (real time interaction), least squares, correlated least squares. In the latter case starting values can be omitted (=randomized). Multiple systems allowed. Chemical and Magnetical equivalence are implemented in the input stage.
T1 calculation from inversion-recovery experiments.
LINEAR PREDICTION
Fast Linear prediction in n dimensions. LP fitting.
WEIGHTING FUNCTIONS
Exponential and Gaussian multiplication, (co-)sine bell (shifted) (squared), Hanning, Hamming, trapezoidal and parabolic, first-point pre-multiplication. The apodization filter can be visualized simultaneously with the raw FID.
FOURIER TRANSFORM
FFT up to 256K complex points. Options: direct, inverse, real, complex, singlature, quadrature, DC correction, zero-filling, truncation. Protocols for hypercomplex 2D spectra are furnished. Other may be easily specified with a few mouse clicks and are automatically stored for subsequent use.
nD FFTs are performed in batch and in RAM, without transposition. Disk-based nD FFT is available in absence of RAM.
PHASE CORRECTION
Manually with the keyboard or with the mouse. Automatic correction (2 algorithms can be selected). Phase correction of 2D matrices is possible in both dimensions after FT. In this case a few rows (coloums) can be extracted to optimize the phase without interferences by non interesting peaks. Magnitude representation.
BASELINE CORRECTION
Graphically with a third degree polinomial. Linear Regression on the outer edges of a user-specified region. Least-square fit to a seventh order polynomial or a trigonometric series with either manual or automatic sampling of the baseline. Baseplane correction in 2D.
INTEGRATION
Feasible both in 1 and 2 dimensions. In the latter case integrated volumes have an oval base. Integrals can be normalized at any moment against a reference peak. Automatic and Semi-automatic Integration in 1D. Integration limits can be exported to a different spectrum. Integration limits need not to be separated. The list of integral values can be printed or saved into a file.
PEAK-PEAKING
Generates both a list and comments on the spectrum which can be edited or kept indefinitely. The list may be printed or saved into a file.
OTHER PRE-FT PROCESSING
Frequency shift in time domain. High-pass filter to perform solvent suppression.
EXPORTING INFORMATION
Many facilities are built into SwaN-MR with the intent of exporting information in various formats to other applications. You may even obtain the memory address of a spectrum and manipulate it from another application.
DOCUMENTATION
Help Balloons associated to menus and dialogs. On-screen manual in the form of a home-made hypertext. A published article (see above).
REGISTRATION
Send a signed and dated letter of introduction to the author.
There is no fee to pay.
SUPPORT
You can receive a lot of support directly from the author. Please donÕt call, send a message instead.
FEEDBACK
Users of the program are used to suggest improvements and additions to the author, who normally joins their ideas. The result is that SwaN-MR is very near to the needs of chemists working with NMR.
In case you are, or will be, a SwaN-MR user, you are strongly invited reporting to the author comments, complaints and suggestions, in view of a more and more useful and nice program.
You donÕt need to be a registered user to express your criticism or to report bugs. If you express enthusiasm then you are expected to register yourself!
Any tangible form of feedback is also welcome.
TESTING
SwaN-MR has been in use since 1993. Many errors have been found and corrected. Although this means that others may still be present, a widespread experience gives the sensation that the most frequently used functions are error-free. Bombs, freezed pointers end endless loops are very rare. The quality of numerical results is a completely different issue. Fortunately many operations may be carried out in two different ways. If you are in doubt, check for internal consistency. You can also check for consistency with other software. Of course you are invited to report any error you find.
UPDATES
Due to the introduction of new converters and new functions, SwaN-MR is updated at a very fast pace.
Always consult the author to know when the latest version has been released and where it can be found.
WHATÕS NEW
in the historical part
1. Loading 2D files from disc is more than twice faster.
2. A progress-dialog in most converters.
3. The ÒResultsÓ window can mantain an almost unlimited quantity of text.
4. More compatibility with Bruker DRX files.
5. The command: Full Atomatic Baseplane correction.
6. The guest spectra donÕt disappear with the commands ÒLoadÓ, ÒExtractÓ, etcÉ
7. The command ÒRaw DataÓ is more flexible.
8. A new converter for spectra in the ASCII format.
9. You can continue using keys like <+>, <->, etcÉ even when phasing.
10. The command ÔView/IntegralÕ.
11. Solvent Suppression is faster and friendly with background applications.
12. Digital Phase is faster in 2D spectroscopy.
13.
