Package for processing datasets obtained with FT analytic tools.

## Project description

This is the beta version of the SPIKE program. A collaborative development for a FT-spectroscopy processing program.

## What is SPIKE ?

SPIKE is a program that allows the processing, the display and the analysis of data-sets obtained from various Fourier-Transform spectroscopies.

SPIKE stands for Spectrometry Processing Innovative KErnel.

It allows the processing of 1D and 2D FT spectroscopies, implementing Real, Complex and HyperComplex n-dimensionnal Fourier Transform, as well as many other functionalities.

To our knowledge, it is the first program freely available allowing the processing, display and analysis of 2D-FT-ICR.

It is still in very active development, and distributed here as an alpha version. Many features are missing, and many other while present, are not fully fixed. However, considering the amount of effort already present in this code, we decided to make it available. We believe that even in this partial development stage, this program might prove useful for certain usages.

• For the moment, SPIKE handles the following Spectroscopies

• NMR - 1D and 2D are fully supported

• FT-ICR - 1D and 2D are fully supported

• Orbitrap - 1D only (!)

• other spectroscopies are being considered

• Files can be imported from

• NMR : Bruker topspin / NPK (NMRNoteBook) program

• FT-ICR : Bruker Apex

• Orbitrap : Thermofisher raw data

• any data in memory in a numpy buffer.

SPIKE allows to process datasets interactively from an ipython prompt, and is perfectly working in IPython Notebook .

• Look at the examples files ( eg_*.py ) for examples and some documentation.

• display is performed using the matplotlib library.

• large 2D-FT-ICR are handles in batch using the processing.py batch program, controlled by parameter files called *.mscf

• The batch mode supports multiprocessing, both with MPI and natively on multi-core machines (still in-progress)

• large 2D-FT-ICR are stored in a hierarchical format, easyly displayed with an interactive program.

• data-sets are handled in the HDF5 standard file-format, which allows virtually unlimited file size ( tested up to 200 Gb ).

• Version : this is 0.6 beta version

A more complete documentation is available here.

## How do I get SPIKE ?

SPIKE is written in pure python 2.7, and relies on several external libraries.

It requires the following non-standard python libraries :

It has been successfully tested in the **Enthought** and **anaconda** distributions.

## History

SPIKE is originated from the ** Gifa ** program, developed by M-A Delsuc and others in FORTRAN 77 since the late eighties. Gifa has known several mutations, and finally ended as a partial rewrite called NPK. NPK program is based on some of the original FORTRAN code, wrapped in Java and python, which allows to control all the program possibilities from the python level. NPK is a pure computing kernel, with no graphical possibilities, and has been used as a kernel embedded in the commercial program NMRNoteBook, commercialized by NMRTEC.

However, NPK was showing many weaknesses, mostly due to the 32bits organization, and a poor file format. So, when a strong scientific environment became available in python, a rewrite in pure python was undertaken. To this initial project, called NPK-V2, many new functionalities were added, and mostly the capability to work in other spectroscopies than NMR.

At some point, we chose to fork NPK-V2 to SPIKE, and make it public.

## Citing SPIKE

SPIKE is not published yet, if you happen to use it successfully and wish to cite it, please refer to this site, as well as the following references :

1. Tramesel, D., Catherinot, V. & Delsuc, M.-A. Modeling of NMR processing, toward efficient unattended processing of NMR experiments. _J Magn Reson_ **188**, 56–67 (2007).
2. van Agthoven, M. A., Chiron, L., Coutouly, M.-A., Delsuc, M.-A. & Rolando, C. Two-Dimensional ECD FT-ICR Mass Spectrometry of Peptides and Glycopeptides. _Anal Chem_ **84**, 5589–5595 (2012).

## Organisation of the Code

The main program is NPKData.py, which defines NPKData object on which everything is built.

Spectroscopies are defined in the FTICR.py and Orbitrap.py code, which sub class NPKData It is prototyped as an NMR data-set. This set-up is temporary.

Many programs contain routines tests (in an object unittest) that also serve as an example of use. The code goes through extensive tests daily, using the unittest python library. However, many tests rely on a set of tests data-sets which is more than 1Go large, and not distributed here.

### Main programs :

a small description of the files: - NPKData.py the main library, allows all processing for NMR experiments (1D, 2D and 3D) to be used as a library, in a stand-alone program or in ipython interactive session - FTICR.py an extension of NPKData for processing FT-ICR datasets (1D and 2D) - Orbitrap.py an extension of NPKData for processing Orbitrap datasets (1D)

• processing.py a stand alone program, written on the top of FTICR.py, allowing the efficient processing of FT-ICR 2D datasets, with no limit on the size of the final file Produces multi-resolution files syntax : python processing.py param_file.mscf

• visu2D.py an interactive tool for visualizing 2D FT-ICR multi-resolution files python visu2D.py param_file.mscf

### Directories

• Algo contains algorithms to process data-sets (MaxEnt, Laplace, etc…) not everything active !

• Display a small utility to choose either for regular matplotlib display of fake no-effect display (for tests)

• File Importers for various file format for spectrometry, as well as the HDF5 SPIKE native format.

• Miscellaneous “en vrac”

• Visu utilities for the Visu2D program

• util set of low-level tools used all over in the code

• v1 a library implementing a partial compatibility with the NPKV_V1 program

• SPIKE_usage_eg example python programs using the various library available

• example of configuration files

• process_eg.mscf

• test.mscf

• and various utilities

• NPKError.py generates error msg

• QC.py Quality Check

• Tests.py runs all tests

• dev_setup.py rolls a new version

• version.py defines version number

• init.py defines library

• rcpylint

• To_Do_list.txt

• QC.txt

• Release.txt

### Authors and Licence

Active authors for SPIKE are :

• Marc-André Delsuc . madelsuc -at- unistra.fr

• Lionel Chiron . Lionel.Chiron -at- casc4de.eu

• Marie-Aude Coutouly . Marie-Aude.Coutouly -at- nmrtec.com

Covered code is provided under this license on an “as is” basis, without warranty of any kind, either expressed or implied, including, without limitation, warranties that the covered code is free of defects. The entire risk as to the quality and performance of the covered code is with you. Should any covered code prove defective in any respect, you (not the initial developer or any other contributor) assume the cost of any necessary servicing, repair or correction.

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