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SIMBA: Similarity-Based Alignment for NMR spectra

This program intends to compare two or more NMR spectra, quantifying how similar they are to one another as a percentage.

Installation

First, clone this repository:

$ git clone https://github.com/leodag/simba.git

To be ready to use, you just need to install the dependencies:

$ pip install numpy pandas matplotlib

Usage

To use this program, you need to put all the spectra you wish to compare ih tne same directory. Then, you can run it with a command line such as this, for 1H spectra:

$ ./simba --directory "data/" --snip-edges -0.3,10.1 --scale-sum --similarity-align 10 \
  --remove-range 7.2,7.32 --snip-edges -0.2,10 --scale-sum --similarity-matrix

For 13C spectra, you can use this:

$ ./simba --directory "dados/aluno1-13h" --snip-edges -5.1,210.1 --cancel-negative \
--scale-sum --similarity-align 10 --remove-range 76.4,77.6 --snip-edges -5,210 \
--rolling-average 31 --scale-sum --similarity-matrix

Supported formats:

  • Bruker TopSpin (two different formats)
  • SpinWorks
  • TSV (tab-separated values)
  • ACD

If you need support for some other format, you can contact me.