Welcome to FELIX 2004

What does FELIX do?

FELIX 2004 is an interactive program for processing, displaying, and analyzing data acquired on nuclear magnetic resonance spectrometers (NMR).

A complete NMR data processing and analysis program, FELIX provides you with tools for efficiently transforming NMR data of almost any dimensionality and for processing, displaying, storing, and retrieving the resulting spectral information.

FELIX is flexible and efficient. It can run either as a menu-driven graphical interface or as a concise and powerful command-driven program (via the FELIX Command Language: FCL). In addition, the FELIX macro processor enables you to automate lengthy and complex processing procedures (for example, routine or ND data processing). FCL is powerful enough to permit you to create your own menus and user interface or to customize the existing menus.

The quantity and variety of data that FELIX handles, ranging from peak integrals to assignment names of ND peaks, demands powerful data storage and management features, which are provided by the FELIX database. The database is accessible from many FELIX functions (e.g., the peak picking and assign interface), from the command line, or from within macros. The tools provided by the database allow you to quickly store data temporarily or permanently in files, to display the data as lists, and to edit the spectral information using a table interface. The database also sorts data into lists according to user-defined criteria and can compare lists for similarities or differences.

Features of FELIX 2004

FELIX's major functions include general features for NMR spectral processing and basic analysis, and specialized module features for biomacromolecular resonance assignment and receptor-ligand binding analysis. You may need to obtain ND, Assign, or Autoscreen license privileges to access the special features of FELIX.

General features

Platform-independent data file transfer between machines without file conversion.

Direct reading of native spectrometer FID files from different vendors (Bruker, Varian, JEOL).

Zero-filling of data sets.

Linear prediction of the first and last points of an FID, with or without root reflection.

Linear prediction of last points using mirror image methodology.

DC offset correction.

Window functions: exponential, sinebell, sinebell squared, skewed sinebell, skewed sinebell squared, Gaussian, trapezoidal, Kaiser, and convolution difference.

Fourier transforms: complex fast Fourier transform (FFT), Bruker FFT, inverse FFT, real FFT and digitally oversampled FFT for Bruker data.

Generation of complex data from real data for phasing using Hilbert transform.

Baseline correction with automatic and manual baseline point selection; also cubic spline and polynomial baseline correction.

Solvent suppression using time domain convolution, LP-SVD, and polynomial fitting.

Spectrum phasing: automatic, real-time, and manual.

Data buffer stack for easy storage and retrieval of free induction decays (FID's), spectra, and other plots, allowing comparison and point-by-point arithmetic operations between pairs of data buffers.

Integration of the full spectrum of segments and integral values displayed on plot (and stored in database).

Automated 1D line fitting for obtaining accurate integrals of noisy or poorly resolved data.

Automatic or manual peak picking of 1D and 2D data; labeling of picked peaks with axis units.

Enhanced peak picking using example peaks.

2D peak fitting and peak modeling.

J-coupling extraction for 2D DQF and E-COSY spectra.

J-coupling extraction based on heteronuclear E-COSY, FIDS, FIDS-E-COSY, and DQ-ZQ methods.

Easy page setup, print preview and printing.

Display features that include spectrum expansion, real plots, imaginary plots, and real/imaginary plots for 1D data or 1D slices of 2D data.

Menu access for rapid, customized 1-D processing.

Matrix storage of two-dimensional (2D) data for easy access to t₁ and t₂ data vectors.

Supplied macros for simplified processing of states, TPPI, states- TPPI, and N/P 2D data.

Enhanced contour plot for accurate and fast representation of peak intensity in two dimensions.

Intensity plot for fast 2D data display of positive and negative peaks.

Volume integration in two dimensions.

Database tools for storing and correlating peak assignments.

Tile plot to display isolated sets of overlapping peaks, simplifying identification of related peaks.

Correlated cursors to permit accurate comparison of peak positions in several graphics frames at one time.

Flexible frame connection to analyze multiple nD spectra concurrently.

Keypad navigation within plots.

Lists that allow you to sort and compare information (e.g., cross peak data from the database).

Matrix compression to reduce 2D data set storage requirements, with minimal loss of spectral information.

Importing processed data from other processing/analysis software: NMRCompass, NMRPipe, Bruker, and Varian.

Flexible restraint generation tools for NOE-distance, NOE-volumes, ³J-dihedral, and ambiguous NOE-distance and NOE-volume categories-either in Discover/DG-II or X-PLOR format.

Relaxation-time analysis for 2D heteronuclear data.

Table interface to the database.

Special features for ND processing

The ND license allows you to access the following capabilities in addition to the general features in FELIX 2004.

3D transformation macros for states, TPPI, states-TPPI
and N/P data.

Plane transformation for 3D states, TPPI, states-TPPI
and N/P data.

4D transformation macros for states, TPPI, states-TPPI
and N/P data.

Distributed processing for 3D and 4D transformation.

Rapid "bundle mode" access to matrix vectors.

Convenient display and analysis of 2D planes in 3D and 4D matrices from any direction.

Keypad navigation between planes.

Slider control for plane selection.

Convenient access to 1D vectors from 3D and 4D matrices.

3D/4D peak picking and volume integration.

Enhanced peak picking using example peaks.

3D/4D cross peak filtering.

3D/4D cross peak modeling.

Matrix compression to reduce 3D/4D data set storage requirements, with minimal loss of spectral information.

Assign module features

Comprehensive features to organize the assignment project in a database.

Define up to 12 spectra in one experiment.

Overlay multiple contour plots in real time.

Overlay multiple peak entries on contour plots.

Tile and strip plots from frequency clipboard, spin systems (patterns), or prototype patterns.

Display frequency clipboard or frequencies of spin systems (patterns) or prototype patterns on plots.

Automated routines for detecting spin systems via systematic search in:

2D TOCSY, COSY, and/or NOESY spectra

3D homonuclear spectrum (e.g., 3D TOCSY-NOESY)

3D ¹⁵N HSQC (or HMQC)-TOCSY spectrum

2D ¹⁵N-¹H HSQC and 3D ¹⁵N HSQC-TOCSY spectra

3D HNCO, HNCA, and HN(CO)CA spectra

3D CBCANH and CBCA(CO)NH spectra

2D ¹⁵N-¹H HSQC and 3D CBCANH and CBCA(CO)NH spectra

3D HNCO, CBCANH, and CBCACO(N)H spectra

3D HNHA, CBCANH, and CBCA(CO)NH spectra

4D HNCAHA and HACA(CO)NH spectra

3D HCCH-TOCSY spectrum

3D H(CC-TOCSY)(CO)NH spectrum

Automated routine for detecting spin systems via simulated annealing in 2D TOCSY, and 2D COSY and/or 2D ¹³C-¹H HSQC spectra.

User-tailorable semi-automated routine to exploit virtually any combination of heteronuclear double and triple resonance experiment to detect spin systems.

Fuzzy algebra-based procedures for verifying new patterns.

Library-based identification of patterns and frequencies using all-atom matching or the C-C combined chemical shift expectation value method.

Sequential connectivity detection routine based on:

2D NOESY spectrum

3D homonuclear NOESY spectrum (e.g., 3D NOE-NOE)

3D ¹⁵N HSQC (or HMQC)-NOESY spectrum.

Triple resonance spin systems.

Rule-based approach to make sequence-specific assignments.

Simulated annealing-based approach to make sequence-specific assignments.

Tools to visually inspect and manually override the results of automated methods in all stages of the assignment procedure.

Point-and-click manual assignment of frequencies or peaks.

Automated peak assignment of up to 4D spectra based on assigned patterns for NOE and/or COSY type spectra; generating and storing ambiguous (multiple possible) assignments.

Chemical shift index calculation based on H, C, and C chemical shift libraries.

Tool for generating reports about the assignment of patterns.

Autoscreen module features

Comprehensive features to organize a 1D or 2D SAR by NMR-like project in a database.

Unlimited number of 2D ¹⁵N-HSQC spectra can be processed, plotted, and reviewed.

Unlimited number of 1D spectra can be processed, plotted, and reviewed.

Automated processing of spectra based on parameters from a control spectrum.

Novel algorithm for automated phasing of ND spectra.

New algorithm for automated baseline correction.

Innovative scoring algorithms that provide reliable peak-matching and -identification in situations where peaks in a reference spectrum disappear or additional peaks appear in spectra of protein-ligand complexes.

Use of peak shape, including both peak widths and heights, for reliable peak matching and scoring.

New progressive peak tracing (PROPET) algorithm that provides more reliable peak matching by taking advantage of titration spectra.

Automated peak matching and scoring of an unlimited number of test spectra.

Tools for overlaying multiple contour plots in real time and displaying peak displacements.

Tools for defining and using a selected subset of peaks (region of interest) for scoring.

Tools for generating reports about interesting spectra (high-affinity ligands) and interesting peaks (binding subsites) and for K_d fitting.

Connection to Insight II to display molecular structure of ligand and protein.

Automated coloring of peak displacements on protein surface displayed in Insight II.

Exporting scores to Cerius² study tables for further analysis using QSAR tools.

Clustering experiments and peaks for identifying individual binding subsites in a protein.