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SwaN-MR process up to 4D spectra and displays 1D and 2D spectra. The maximum size for 1D spectra is 256K complex points. The maximum size for nD spectra is 16K complex points along each dimension.
Varian: XL, VXR, Gemini, Unity.
Bruker: AC, AM, AMX, Avance (after conversion to the old UXNMR format).
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 them!)
1D: single spectra - overlapped spectra - stacked spectra; 2D: bitmap - intensity plot - contour levels - white-washing - slices; 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, integrals) can be moved with the mouse inside the main window. Insets.
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 colors. Display settings can be exported between different windows.
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.
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.
Up to 99 different pages and 99 sets of comments for each file. Pages don't 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.
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.
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. Chemical exchange and anisotropic phases are also simulated. 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.
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. T1 calculation from inversion-recovery experiments.
Fast Linear prediction in n dimensions.
Exponential and Gaussian multiplication, (co-)sine bell (shifted) (squared), Hanning, Hamming, trapezoidal and parabolic, first-point pre-multiplication; shifted Gaussian and Traficante-Ziessow. The apodization filter can be visualized simultaneously with the raw FID or can be adjusted interactively observing the effect either on the FID or on the transformed spectrum.
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. Digital filter implemented trasparently.
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.
Graphically with a fourth degree polynomial. 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.
Feasible both in 1 and 2 dimensions. In the latter case integrated volumes have an oval base. In the former case graphic integrals can be displayed over the spectrum. Integrals can be normalized at any moment against a reference peak. Automatic and Semi-automatic Integration. 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. Distances are calculated from integrals of a NOESY.
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.
Frequency shift in time domain. High-pass filter to perform solvent suppression.
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. SwaN-MR can write a table of chemical shifts and coupling constants for a given spectrum or can calculate distances from a NOESY spectrum. These lists can be printed or exported into other programs.
Help Balloons associated to menus and dialogs. On-screen manual
in the form of a home-made hypertext. A published article.
A multi-lingual quick-reference card.
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