The Gifa v4.2 program is a software meant for processing and analysis high resolution NMR spectra, in 1D, 2D and 3D. It includes : Classical processing includes : =============================== o Full capabilities in 1D, 2D and 3D processing. o Full array of apodisation functions (shifted sine-bells and squared sine-bells; exponential; Gaussian; trapezoid, and combinations). o Fast Fourier transform (direct and inverse; real, complex, and hypercomplex). Hilbert transforms. o Zero-filling and truncation. o Phasing of 1D, 2D and 3D spectra. o Processing in memory (for regular data size) or on disk (for very large data-set) with similar syntaxes o Non-limited size data-set with optimised file access protocol. o Very fast processing : (figures not garantied) * 15.5" on SGI INDY PC (100MHz) * 12.6" on IBM Risc 6000-560 * 12.3" on SUN Sparc 20 * 10.5" on SGI INDY (174MHz) * 10" on HP 715/80 * 9.5" on PC Pentium 133MHz Linux * 7.5" on HP 735/99 * 6.5" on SGI-O2 R5000-PC * 5.06" on Pentium Pro 200 Linux for the complete processing of a 512x2048 data points data- set, including : -exponential windowing in F2, shifted sine bell in F1. -hypercomplex FT with zero-filling in F1 and phasing in both axes. -cubic spline baseline correction through 5 points in F2. o Post-processing filters; module, real part extraction, absolute value, smoothing, etc... o Complete baseline correction module (linear, cubic spline correction, and a comprehensive polynomial module with automatic peak detection). o Extraction of sub-spectra for local processing. o Simulation of pseudo data-sets. Simulation of 2D NOESY from intensity files (CORMA type) o Addition, multiplication of data-sets. Graphic capabilities ==================== o 2D Displays in -density mode -contour mode -stacked plot mode o 3D Display in 3D perspective o Random access to rows, columns, diagonals or projections in 2D mode. o Random access to planes and rows in any direction or diagonal in 3D mode. o Multi-windowing facilities : up to 4 active windows in the same time, many passive windows. o Fast zoom mode - Fast interactive phasing mode. o Complete plotting facilities. On screen : 1D plots; 2D : full colours density maps, zoom, contour plots and stacked plots; 3D : automatic series of 2D plots, 3D graphics. All 1D, 2D and 3D graphics may be sent to a plotter (HP-plotter or PostScript laser printer). Several plots may be disposed on the same sheet of paper, and plot files can be stored separately. Special processing includes : ============================= o A protein assignment module is available for 2D homonuclear spectra. Completely written in the macro language. o Maximum Entropy processing of 1D as well as 2D data-sets. A generalised iteration scheme, (Gifa stands for Generalised Iterative Fixed-point Algorithm) as well as more classical algorithms : Gull & Daniel, conjugated gradients. o Maximum Entropy deconvolution of Lorentzian line-shape, of J- coupling pattern, or of any user-provided function. o Comprehensive Linear Prediction module, including Burg, LP- SVD, forward and backward methods, etcÉ o Processing of DOSY experiments,using the Maximum Entropy technique. o Integrated processing of NOESY build-up curves, permitting to accurately evaluate distances. o Automatic peak-picker in 1D 2D and 3D; Automatic peak integrator in 1D and 2D. o Line fitting of mixed Lorentzian and Gaussian Line Shapes o Several file formats are available, notably a FT-NMR(tm) compatible format, a MATLAB(tm) compatible format, a compressed format, a generic file format, permitting direct random access, and several others. A Complete set of Macro : ========================= o A complete graphic user interface written in the macro language o Calibration, integration, peak-picking, etc.. o Fast interaction with the mouse on 2D and 3D o Help for attribution, on screen and on plotter o Easily extensible with the control language The User Interface is characterised by : ======================================== o Most command are available through a graphic interface o Interactive commands for beginners as well as fast entry mode for advanced users o Complete on-line HELP. o Comprehensive manual. o Versatile command parser which permits to build macro commands with alias, tests, local and global variables, loops, graphic interaction and display capabilities, support for data- bases and associative arrays. o graphical interface completely modifiable and definable by the user. o Possibility to run in interactive mode as well as Batch mode (display less). o The operating system is fully available from Gifa.