th  - 1987 - 51st ENC Conference

MK29
ANALYS2D -GRAPHICS SOFTWARE FOR PROCESSING
AND ANALYSIS OF 2D NMR DATA
P. Darba* and L.R. Brown #
Department of Biochemistry, University of Wisconsin-Madison,
420 Benry Mall, Madison, WI-53706, U.S.A.
and
#Research School of Chemistry, The Australian National
University, Canberra, A.C.T. 2601, Australia.
ANALYS2D and its front-end package PROC2D are software packages used
to process and analyze 2D NHR data on VAX and microVAX computers.
Developed in FORTRAN77 and Tektronix PLOTIO GKS, it can be transported to
other host computers with very little modification. PROC2D does the
number crunching part of the operations such as 1D and 2D FFT, phase
corrections, baseline corrections and display list generation. ANALYS2D
provides for interactive analysis of 2D data including spin picking and
bookkeepping of spin system data bases.
PROC2D contains interactive routines for setting up 2D processing. It
can be used in both interactive and batch processing modes. It is usable
with both BRUKER and VARIAN data types and allows user defined 2D
transform types like TPPI, States-Haberkorn-Ruben, absolute value and
non-quadrature in e 1. It also includes auxillary programs that feature
linear combination procedures for efficient generation of multiple
quantum and multiple quantum filtered 2D NMR spectra.
ANALYS2D has been mainly designed to replace the conventional method
of analysis of 2D data using wall paper size plots, with the concept of
interactive analysis of 2D spectra on a high resolution graphics
workstation. It has menu driven architecture and features display of 2D
contours, selective expansions of different regions, creation of spin
system data bases, cursor based auto/manual spin picking, comparison of
spin system connectivities between different data sets, comparison of
experimental spin multiplet patterns with theoretical patterns and
pattern library generation.