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.
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.
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