Library

This section of the site hosts sample spectra, document templates, scripts, and other contributes by the community of the users.

If you have a Mac: Alt-click a link to download the corresponding document.


simulations

templates of simulated spin systems

generic templates

abc
template for a system of 3 nuclei.
abcd
template for a system of 4 nuclei.
abcde
template for a system of 5 nuclei.
abcdef
template for a system of 6 nuclei.

classic examples

odcb
1,2-dichloro-benzene.
allylacetate
The shifts of an allylic group (wrong values of Js).
dmf
dimethyl-formamide.

DNMR6 examples

DNMR6 (QCPE #633) is an historical program (1983), hard to find. It comes with a series of printed examples of usage. I have validated iNMR against the pictures.
dnmr6_ex1
exchange between two singlets.
dnmr6_ex2
exchange among four singlets.
dnmr6_ex3
mutual exchange inside an AB system.
dnmr6_ex4
mutual exchange inside an ABX3 system (A exchanges with B).
dnmr6_ex5
exchange among three singlets.
dnmr6_ex6
four systems, each having four different nuclei.
dnmr6_ex7
two symmetric systems, each having five nuclei.

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Lua Programs

autoexec
full automatic (and autostarting) processing for all kinds of spectra
split
decomposition of a (pseudo)-2-D spectrum into its individual rows
Xmover
simple spectral editing
lousy
list of user selected cross-peaks
x3ct
(function): extracts the 3 columns centered at the given ppm frequency
ftAll
batch processing
projxy
creates 2 projections and shows them along an hetero 2D-spectrum
projxyplus
the same for edited hetero-2D (containing both positive and negative peaks)
xfb
(function): 2D processing
xfb (old)
old version
peak-picking to stripes
given a collection of selected 2D peaks, creates the corresponding stripes into all 3D spectra
StripeOrder
(functions): exchanges the stripes
Display Signal / Noise
(function): equivalent to the Varian command “dsn”
Display Signal / Noise (2-D version)
(program): 2-D version
Attach Labels
The Automatic Labelling Machine
Automatic Deconvolution
The Ultimate Deconvolution Experience
Initialization section
semi-automatic alternative
Repetitive section
idem
DOSY (Bruker)
imports the additional parameters of a DOSY experiment
DOSY (Varian)
imports the additional parameters of a DOSY experiment
Export DOSY (Varian -> iNMR -> DOSY Toolbox)
exports a Varian DOSY in the format required by the DOSY Toolbox
Export DOSY (Bruker -> iNMR -> DOSY Toolbox)
exports a Bruker DOSY in the format required by the DOSY Toolbox
Import DOSY
imports a matrix in the DOSY Toolbox ASCII format
Multiple Extraction
creates a stacked plot where only the selected rows are visible
Extract Away
the extract appears into a new window
Manipulating the pseudo 2-D matrix
customized processing of metabolomic data
NOESY distances
from ROESY integrals to atomic distances
ROESY distances
from ROESY integrals to atomic distances (for Bruker files only)
Marks To Arrows
permanently converts marks into arrows
H,C HSQC
graphic verification of cross-peaks into a H,C HSQC
Sort Overlays By Shift
Follows a peak into a given range in a series of spectra. Reorders the spectra according to the position of the peak.

shell scripts

autoiNMR
you can use this script to enable full autostarting processing for new FIDs
manualiNMR
you can use this script to disable full autostarting processing
sdbs2inmr
converts a list of SDBS peaks into a list for the deconvolution module of iNMR



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