.. raw:: html
SPIKE Relase Notes
==================
*if you need the latest version, get Spike from github* *then to make
available to you system,* do > cd spike > python setup.py devel
0.99.33 - October 2023 - not released yet
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
- Interactive:
- NMR
- improved 1D integration
- improved the Show2D() tool, and added local projections
- in Interactive, added AQ in the parameter list
- MS: corrected a bug in pk2pandas() in 2D FTICR which was crashing the
action.
- NMR: corrected a logic bug in BrukerNMR importer which triggered when
importing data with several expno
- NMR: modified the File.BrukerNMR.Export_dif to correctly export fid
- corrected a subtil bug which always removed the right most point in
display() and extract()
- corrected a bug in noise computation which was crashing baseline
correction sometimes (and elsewhere)
- many small corrections due to warnings and deprecations in particular
in numpy
0.99.32 - March 2023
^^^^^^^^^^^^^^^^^^^^
- Interactive:
- NMR and MS: example interactive notebooks have been extended,
cleaned up and fully checked
- better 2D display
- added documentation
- NMR:
- ProcDOSY.ipynb rewritten
- ReadSMX.ipynb to import TopSpin processed file into Spike
- SNR evaluation in Proc1D.ipynb
- added choice of projection in 2D graphics
- baseline correction is now fully functional
- updated the plugin mechanism - the previous system was incompatible
with the coming python 3.12
- requires python >= 3.5
- should not change anything to your set-up
- added Algo.Linepredic.baselinerollrem() to remove baseline roll using
Linear Prediction
- extended real2cpx() to 2D operations (was only 1D)
- NMR: improved importing processed DOSY (PALMA plugin)
- corrected cyclic import in PALMA
- NMR: in BrukerSMX.py corrected for a warning signaling an upcoming
obsolence
0.99.31 - Nov 2022
^^^^^^^^^^^^^^^^^^
- NMR:improvements in spike Interactive
- on spectral superposition
- improved import/export of peak and integral lists, as csv files
- added BrukerNMR.Export_fid (1D)
- improvements in automatic baseline correction
- improved apodisation functions
- MS: added the kilgour() apodisation, from Kilgour et al
DOI:10.1002/rcm.7190 handy for phased FTICR-MS data
- all: added the ``maxi`` parameter for hamming(), hanning(), and
kaiser() which becomes a versatile and generalized apodisation *(
was already available for apod_sin() and apod_sq_sin() )*
- NMR: normalized gaussenh() (which was not !)
- adapted to python 3.10 - cleaned the code (better grade in QC!)
- **a problem with multiprocessing crashing (core dump!) on my system,
still investigating**
- corrected a bug in baseline correction, and improved interface
- NMR: Corrected a bug when importing DOSY from TopSpin
0.99.30 - April 2022
^^^^^^^^^^^^^^^^^^^^
- spike Interactive NMR
- modified SHOW1D to handle the move tool
- modified selection to right-click (in phaser, peakpicker,
baseline)
- display of some acquisition parameters
- in 1D, corrected errors in managing peaks and calibration
- better handling of baseline corrections, phasing and better
graphics
- dated figure dump
- corrected displaying integrals
- improvement in object hierarchy
- added yratio to SHOW1D, and allow a better zoom experience
- General
- adapted to matplotlib 3.5 / python 3.9
- improved BrukerNMR.import1D_proc to handle different binary
options
- added yratio to npk.display()
- rowc() and colc() method get rows and columns in 2D using current
unit instead of index (I don’t know why this was not done
earlier…)
- added the itoix() ixtoi() ctoix() ixtoc() to access datapoint in
complex coordinates
- added a method Peaks.Peaklist1D.pkadd() to add a peak list to an
existing one
- added a method Peaks.Peaklist1D.pkaggreg(distance) to aggregate
close peaks
- marker “None” in peak display
- moved config into $(HOME)/.config/Spike
- corrected a bug when reading old Gifafile where diffusion is not
defined in the header
0.99.29 - Sept 2021
^^^^^^^^^^^^^^^^^^^
- spike Interactive FTICR - not tested yet -
- spike Interactive NMR
- **Phaser2D does not work yet**
- improved the quality of 2D display (smoother interaction, better
scale selection)
- corrected a bug introduced in previous version for displaying 2D
in notebooks
- General: hilbert() ihilbert() and real2cpx() basic transforms *(were
already there, but not isolated as now, should have been done long
ago)*
- added a “None” mode in displaying peaks
0.99.28 - Aug 2021
^^^^^^^^^^^^^^^^^^
- spike Interactive NMR
- interactive phasing is now much smoother and faster
- added superimposition of spectra in Proc1DNMR - other will be
adapted
- adapted and optimized display in the notebook and in the core code
- General:
- added a disp_artist field in NPKData which contains the last
matplotlib artist generated by display()
0.99.27 - July 2021
^^^^^^^^^^^^^^^^^^^
- spike interactive in FTICR - many improvements
- isotopic pattern simulation using imported ``isotope`` module (and
fine isotopic as well - thanks to the excellent prgm neutronstar
!)
- processing of narrowband acquisition is correct now
- better calibration - (still in progress)
- superimposition of spectra should work now
.. _july-2021-1:
0.99.26 - July 2021
^^^^^^^^^^^^^^^^^^^
- FT-ICR:
- added support for NarrowBand FTICR acqusition - first steps, need
to be completed
- General
- new command zero_dsp() and rem_dsp() to zero or remove the FID
header created by the DSP.
- bug corrections in the 2D peak centroid and display
0.99.25 - June 2021
^^^^^^^^^^^^^^^^^^^
*0.99.24 was short lived, because additional bugs, introduced in.22 were
found and corrected*
- correction for plugins not updated correctly in the pip distribution
since 0.99.22, was making errors in interactive tools
- corrected a bug when fitting peaks on a zoomed region
- NMR: corrections in ``Proc1DNMR`` notebook in integration tool
.. _june-2021-1:
0.99.24 - June 2021
^^^^^^^^^^^^^^^^^^^
- added a ``maxdist`` flag in the peak aggregator in plugins.Peaks
(default to 10*distance)
- NMR: corrected a bug introduced in 0.99.22 in the interactive phasing
when moving the pivot
0.99.23 - May 2021
^^^^^^^^^^^^^^^^^^
- MS: first interactive notebook for phasing of FTICR-MS spectra -
still a bit rough
- NMR: slight improvements in apmin() (automatic phaser) better search
algorithm
- slight improvements in bcorr() (baseline correction), when working on
complex spectra
- The logo shows up when loading interactive notebooks - and also a
nicer set-up
- new doc is still in development and missing, sorry (phasing is
keeping me busy)
0.99.22 - April 2021 - not released on pypi -
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
- change in the plugin set up, there can now be distributed in several
directories (in that order)
- ``(distrib dir)/spike/plugins`` - basic plugins allways loaded
- ``$HOME/spike/plugins`` - plugins specific to the user allways
loaded
- ``(distrib dir)/spike/plugins/NMR`` - plugins specific to NMR,
loaded with ``import spike.NMR``
- ``(distrib dir)/spike/plugins/MS`` - plugins specific to MS,
loaded with ``import spike.FTMS``
- and as before, plugins with a name starting with a ``_`` are not
loaded
- MS: new ``PhaseMS`` plugin, which implements quadratic phase
correction and permits to phase FTICR spectra
- a .tm() apodisation (trapeze) which emulates D.Kilgour apodisation
for phase sensitive FTICR-MS
- rewrote and reorganized README and documentation
0.99.21 - Feb 2021
^^^^^^^^^^^^^^^^^^
- MS:
- plugin which implements .diagonal() for computing the diagonal of
2D FTICR spectra
- changed the logic to generate downsampled 2D FTICR spectra -
smaller files, smaller vignettes
- correction when reading Apex MS dataset for pulse frequency limits
- thanks to Maria van Agthoven
- correction ThermoFisher/Orbitrap import code - thanks to Will Kew
- small correction in urQRd - thanks to Will Kew
- small corrections when opening files
- many small bugs corrected
0.99.20 - Nov 2020
^^^^^^^^^^^^^^^^^^
- MS: corrected a bad bug which corrupted F1 calibration when loading a
2D-FTICRMS experiment this bug was introduced in the 0.99.14 release
but was not detected at that time
0.99.19 - May 2020
^^^^^^^^^^^^^^^^^^
- NMR: corrected a bug in BrukerNMR importer…
0.99.17 - April 2020
^^^^^^^^^^^^^^^^^^^^
- MS: corrected a bug in BrukerMS importer…
.. _april-2020-1:
0.99.16 - April 2020
^^^^^^^^^^^^^^^^^^^^
- MS a new Apex0 bruker importer - to access old datasets, with the
“NMR” setup (acqus pdata …)
- MS a global BrukerMS importer - Import1D - Import2D
- a few corrected bugs
0.99.15 - March 2020
^^^^^^^^^^^^^^^^^^^^
This release introduces a major modification in the organisation of the
``NPKData`` object - which is the central object on which everything is
organized.
*Previously* ``NPKData.NPKData`` was the standard class, which created
NMR object, and other classes (such as ``FTICR.FTICRData`` or
``Orbitrap.OrbiData``) inherited from this class and had to overloaded a
few things. ``NPKData`` held also all ``Axis`` definition, both generic
and for NMR.
*Now*,
- ``NPKData._NPKData`` is a generic object - agnostic about the
spectroscopy
- ``NPKData`` holds also the definitions of generic Axes ( ``Axis`` but
also ``TimeAxis`` and ``LaplaceAxis``)
- ``NMR.NMRData`` is the new class for NMR data-sets, ``NMR`` also
contains the definitions for all NMR related Axes.
- ``FTICR.FTICRData`` and ``Orbitrap.OrbiData`` now inherit from the
``_NPKData`` class (through ``FTMS``).
In consequence, to create an NMR dataset from scratch, now do:
::
NMR.NMRData(...)
where you were using ``NPKData.NPKData`` previously
and do
::
NPKData._NPKData(...)
to create an empty dataset not associated to any spectroscopy
*This should have been done long ago - but I’m so lazy…*
**Other modifications** - This set-up allows to better adapt compound
experiments (LC-NMR LC-MS …) - jupytext extension was added to jupyter
Notebooks - means that a python copy is maintained - only this copy is
version controlled - still improvements in notebooks - - NMR:
improvement in the SpinIt importer - MS: added a Bo attribute - added
the NbMaxPeaks flag in Peak display - added the self.kind attribute in
the Axis class - easier to use than self.NMR ! - small bugs corrections
- adding a complex value to a complex datasets was wrong in complex
mode. - tests in python 2.7 are abandoned - but very few python 3
features are really used… - REMARK, it was always mentionned that
version 1.0 would be rolled out when interactive functions in notebooks
would be really usefull. It will be the next big release probably !
0.99.14 - October 2019 - not released on pypi -
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
- NMR: lots of improvements in Proc1DNMR notebooks
- improvements in NoteBook for mouse interactivity (click and scroll)
- requires the additional ipympl module
.. _october-2019---not-released-on-pypi---1:
0.99.13 - October 2019 - not released on pypi -
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
- MS: added the EasyDisplayFTICR2D for non programers !
- improvements in NoteBook interactivity
- added smoothing in spline baselinecorrection
0.99.12 - September 2019
^^^^^^^^^^^^^^^^^^^^^^^^
The 0.99.11 had a bug in the display of 1D NMR experiment - the 0.99.12
corrects it.
.. _september-2019-1:
0.99.11 - September 2019
^^^^^^^^^^^^^^^^^^^^^^^^
- NMR: added a Notebook for processing of DOSY
- many improvement in the interactive Notebooks, and in the interactive
library (still work to do though)
- added autpoints computation for spline baseline correction
- corrected axis placement in spectral display (you should not have
inverted axis anymore)
- corrected a bug when computing projections
0.99.10 - August 2019
^^^^^^^^^^^^^^^^^^^^^
- changed calibration in FTICR-MS - now should better correspond to
Bruker, both for linear and quadratic
- be carefull, the definitions are slightly modified, this should be
taken into account when reading files, however you should verify
the calibration stored into previous files
- added Proc2DNMR Notebook - preliminary!
- continued to improve other Notebooks
- added skewness and kurtosis in bucket lists (optional)
- improved Test suite (should mostly work under Windows now)
- corrected peak-picker so that width is FWMH after centroid
- added an option in Peaks.pk2pandas to output or not the uncertainties
0.99.9 - June 2019
^^^^^^^^^^^^^^^^^^
- improved many aspect of the interactive Notebooks
- improved Proc1DNMR Notebook
- added peak-picker
- added integration
- added bucketing
- Integrate: plugin for 1D NMR data integration
- added peak lists export to pandas
- added limit to the number of peak to be displayed on screen (default
1000)
0.99.8 - April 2019
^^^^^^^^^^^^^^^^^^^
- corrects a BIG BUG which hampers the import of 1D NMR data-sets,
.. _april-2019-1:
0.99.7 - April 2019
^^^^^^^^^^^^^^^^^^^
**Please do not use,** see above - first version of Interactive
Notebooks: - ProcessFTICR-MS - DisplayFTICR2D - Process1DNMR - The new
BrukerMS importer tries Solarix importer and falls back to Apex importer
if it fails - improved Interactive tools - improved FTICR importers to
accept ``my_expt.d/fid`` as well as ``my_expt.d`` - improved peak-picker
behavior - improved error messages in FTICR importers - cured a bug in
Apex.Importxx for a special xml format
.. _april-2019-2:
0.99.6 - April 2019
^^^^^^^^^^^^^^^^^^^
- extended and improved tests - finalized installation through PYPI
- support for distribution via pip - you can now do
``pip instal spike_py`` and spike installed globally on your system.
- still struggling with correct calibration routines for FTICR ! -
proceed carefully ! -
- phase() speeded-up by a factor 20 !
- added a autothresh scaling to peakpicking (catching peaks
“autothresh” times above the noise level - default is 3)
- slight improvement of peak list reporting (additional key words:
format=“report” and format=“full”)
- a bug in extract of complex 1D data-sets was corrected
- added the figure keyword to peaklist display
0.99.3 - March 2019
^^^^^^^^^^^^^^^^^^^
- Development of Interactive tools, to be used within Jupyter - *should
be extended in further releases* -
- a tool for displaying multiresolution 2D FT-ICR-MS data-sets
- simple interface in Jupyter for 1D NMR
- (that part is not tested in python 2)
- added the setup.py prgm, SPIKE is now a regular installable program -
still working on it ! -
- ``scale="auto"`` in 2D display, choose a level ``autoscalethresh``
(default is 3) times above the noise floor.
- added ``gaussenh`` apodisation plugin for one-command gaussian
enhancement.
- improved display of FTMS spectra
- improved ``findnoiselevel`` and ``findnoiselevel_2D``
- modified ``absmax`` in NPKData - now a property
- added phase parameters to NMRAxis: ``.P0`` and ``.P1``
- removed the old Visu2D program - use the jupyter notebook rather !
0.99.2 - January 2019
^^^^^^^^^^^^^^^^^^^^^
- added number of local peaks in bucketing
- improved Bruker importer and added support for NEO/TopSpin 4.0 files
- improved the ``.set_unit()`` method
- improved importing DOSY processed with TopSpin
- corrected a bug for min value in bucketing
- changed pylint/QC defaults -> new values (and corrected a bad bug)
- cleaned the code a little
0.99.1 - November 2018
^^^^^^^^^^^^^^^^^^^^^^
- added the sane algorithm
- added the pg-sane algorithm
- added the ``NPKData.set_unit(unit)`` method for pipelining
- added the ``NPKData.load_sampling(axis)`` method for pipelining
- improved spinit support
- corrected a few bugs
- ``NPKData.save_csv()`` now works in python 3
- ``NPKData.copy()`` is now more robust
0.99 - April 2018 - temp release branch
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
We have been developping a lot this last year, and published quite a few
results. The program is now quite stable in most of its features.
Additions and improvements were added to the repository in the ``devel``
branch, however we neglected updating the more official ``default``
branch. This release is an effort to bring everything into normal mode,
and hopefully, preparing a 1.0 version !
New in 0.99:
- SPIKE is now fully compatible with python 2 AND python 3
- added the SANE noise denoising algorithm and plugin.
- an improvement to urQRd
- more faithfull to small signal intensity
- slightly different optimum parameters (optimal rank slightly
smaller, less iterations needed)
- added the handling of NUS 2D FTICR acquisition
- added the PALMA DOSY processing algo and plugin (NMR).
- added a Linear Prediction plugin
- added the first trial for a m/z calibration plugin (MS)
- added import from SpinIt (NMR)
- added a primitive set of interactive tools to be used in Jupyter
notebooks ( ``INTER.py`` )
- added the possibility to pass a complete dictionary to matplotlib in
the .display() method
- added the .center() method for NPKData
- added a plugin implementing a subset of Topspin commands: xf1, xf2,
xfb. (NMR)
- added an line fitter, still very exploratory, only 1D Lorentzian for
the moment
- added more controls on plots (new_fig and mpldic arguments of
``.display()`` )
- added a Spinit importer (preliminary) (NMR)
- added a compress mode in Solarix importer (MS)
- added new automatic tests
- improved and extended the Bucketing plugin, with extended features
- improved the baseline correction code
- improved import/export to Topspin/Bruker NMR files
- improved automatic phaser ``.apmin()`` (NMR)
- improved the plugin mechanism - with added documentation
- corrected the extract() method which was broken
- corrected a bug when importing Topspin/Bruker NMR datasets, where $NC
was not used. (NMR)
- corrected a bug and improved 3 parameters FT-ICR calibration (MS)
- corrected the extract function for NPKData
- corrected a bug with contour plots and matplotlib version > 1.5.0
- modified (improved?) plugin loading code, with additional plugin
documentation
- modified the way None values are stored into hdf5 files
- modified ``.extract()`` code to work in current axis unit
- modified ``.mean()`` to return complex value is axis is complex
- improved python 3 compatibility. It is not finished yet, but most of
the program is python 2/python 3 independent, some parts are still
missing,
- known bugs
- ``NPKData.extract()`` method not fully tested
- ``NPKData.save_csv()`` is buggy in python 3
0.9 - 8 sept 2016
^^^^^^^^^^^^^^^^^
*never reached the normal distribution - doc partly redundant with
0.8.3*
- added a baseline correction plugins, already quite developed, with 3
different methods
- added an automatic phasing plugin, ``.apmin()`` still exploratory
(NMR)
- added a wavelet filtering plugin (requires the PyWavelet library)
- added a 3D zoom plugin (requires the Mayavi library)
- added export to Topspin/Bruker files, and added import of processed
Topspin files (NMR)
- added the upgrade of files from previous version
- added the ``d.axis?.cpxsize`` : the size of an axis expressed in
spectroscopic points (real of complex) different from
``d.axis?.size`` which is the size of an axis expressed in data
points so
- ``d.axis?.cpxsize == d.axis?.size`` is axis is real
- ``d.axis?.cpxsize == d.axis?.size/2`` is axis is complex
- improved the Peak-Picker (mostly the output capabilities)
- improved processing.py for nicer spectra, and possibly faster
processing (MS)
- improved visu2D.py, for a greater stability and improved selection
syntax
- corrected a bug in ``.conv_n_p()`` (NMR)
- and many small bugs as well
0.8.3 - April 2016
^^^^^^^^^^^^^^^^^^
- ALL spectro.
- added a new ``cpxsize`` property, associated to axes and dataset,
which counts complex and real entries
- added: display and peak display now accept a color and markersize
arguments
- improved plugins, plugins with a filename starting with \_ do not
load
- improved: automatic baseline correction algorithms have been
improved ( ``Algo/BC.py`` )
- ``finnoiselevel()`` set of functions has been rewritten (
``util/signal_tools.py`` )
- standard test now includes testing for ``multiprocessing`` - *DOES
NOT WORK ON ALL DISTRIBUTION* if it is your case, set
``use_multiprocessing = False`` in test.mscf
- NMR
- added: BrukerNMR now imports TopSpin processed dataset (1r, 2rr)
- improved: and corrected Laplace axes - for a new DOSY module to
come…
- corrected: conv_n_p() was wrong and has been corrected
- corrected: ``gm_apod()`` was wrong and has been corrected\_
- corrected: an error in GifaFile access under Windows
- MS
- processing.py (2D FTMS) now includes parallel processing in F2
(helping in certain cases)
- and gives sharper lineshape thanks to kaiser() apodisation
- files from the previous program version (0.7.x) can now be
upgraded and read. just do
``python -m spike.File.HDF5File update your_file.msh5``
- improved ``.report()`` for FTMS datasets
0.8.2 - 2 Feb 2016
^^^^^^^^^^^^^^^^^^
- corrected a bug in processing when running under MPI parallel
- added warning in set_col() and set_row() if type do not match.
- starting to work on the documentation
0.8.1 - 24 Jan 2016
^^^^^^^^^^^^^^^^^^^
- corrected a bug for Orbitrap related to offsetfreq.
.. _jan-2016-1:
0.8.0 - 23 Jan 2016
^^^^^^^^^^^^^^^^^^^
- first clean version using the new HDF5 file set-up **WARNING**
- HDF5 files created with this version cannot be read with previous
versions
- HDF5 files created with previous versions cannot be read with this
version - this should be fixed later - File now contains
acquisition parameters files in the attached hdf5 sub-group
- datasets now carry store and retrieve the parmeters imported from
manufacturers file in d.params
- improved FTMS calibration using 1, 2, and 3 parameters calibration :
calibA calibB calibC, retrieve by Import from experimental file
- improved FTMS Hz unit, added the d.axis.offsetfreq parameter
- corrected fine details of F1 demodulation and added the parameter
freq_f1demodu
- unittests extended, in particular in visu2D
- Starting with this version
- a stable version will be maintained, downloadable as a zip file in
the download page https://bitbucket.org/delsuc/spike/downloads
- Two developpement branches will be used, the ``default`` for the
stable version - improved for bugs, and the ``devel`` branche,
used for developping the new features.
.. _jan-2016-2:
0.7.1 - 5 Jan 2016
^^^^^^^^^^^^^^^^^^
- greatly improved internal compression of msh5 files and speed of
processing.py
- many small corrections and bug fixes.
0.7.0 - November 2015
^^^^^^^^^^^^^^^^^^^^^
- a plugin mechanism has been created which allows to add very simply
new features to the program
- most new features are implemented through this mechanism
- the organisation of the spectral axes has been complete modified,
with the introduction of a Unit class
- each axis holds its own series of possible units (called .units)
- and the current unit used for display and selection
- many commands now have a zoom= ketword that works in the current
unit
- additionnaly, there are itoc and ctoi unit converters
- Thanks to this, NMR data-sets are now correctly handled, DOSY are
still in progress and should come soon
- addtionnaly a plugin for Bruker NMR processing is now implemented
- A complete 1D and 2D peak-picker is now implemented, with many
controls and features
- New baseline correction algo have been implemented
- the sane algorithm, which is an evolution from urQrd has been
separated from urQRd, so both algo can now be used independently
- Tests have been reorganized and improved
- Importers have been extended - parameters are now brought back to the
user
- many others
0.6.4 - march 2015
^^^^^^^^^^^^^^^^^^
- added Bruker NMR import
- clean-up of the module, still going on
- Tests improved
.. _march-2015-1:
0.6.3 - march 2015
^^^^^^^^^^^^^^^^^^
- first installeable release
0.6.0 - dec 2014
^^^^^^^^^^^^^^^^
- Fork to SPIKE
- Large improvements of the display program, renamed visu2D
- Corrected a bug in the hypercomplex modulus, resulting in splitting
in 2D-FT-ICR
- many improvements everywhere
0.5.1 - 26 mar 2014
^^^^^^^^^^^^^^^^^^^
- processing2.py renamed to processing.py with added features
- urQRd
- source code reorganized by folders
.. _mar-2014-1:
0.5.0 - 24 mar 2014
^^^^^^^^^^^^^^^^^^^
- starting new devl effort
- published ! version of urQRd
0.4.1 - 27 Sep 2012
^^^^^^^^^^^^^^^^^^^
- final (?) version of urQRd
- added data arithmetic
- many other optimisation
0.4.0 - 20 apr 2012 -
^^^^^^^^^^^^^^^^^^^^^
new version processing2.py (temporary name) this one
- processing is performed in steps, F2 from infile to interfile
(intermediate file) and F1 from interfile to outfile
- steps are optionnal, F2 or F1 can be performed alone - allowing
denoising on the interfile
- processing is faster and mpi enabled - speed-up are better for very
large files
- has a better way of computing the smaller spectra - done by
downsampling - faster and nicer
- vignette is now 1024x1024 - can be changed using SIZEMIN in config
file
0.3.11 - 29 mar 2012
^^^^^^^^^^^^^^^^^^^^
Small tools have been added to modify configuration files and to mix
processing.py and ipython visualisation
0.3.10 - 22 jan 2012
^^^^^^^^^^^^^^^^^^^^
processing is now (hopefully) bug free and RAPID !
.. _jan-2012-1:
0.3.9 - 18 jan 2012
^^^^^^^^^^^^^^^^^^^
fticrvisu.py, processing working, getting all parameters correctly from
FTICRData and Apex
.. _jan-2012-2:
0.3.8 - 13 jan 2012
^^^^^^^^^^^^^^^^^^^
fticrvisu.py, processing working, corrected after Marie came
0.3.7 - 12 dec 2011
^^^^^^^^^^^^^^^^^^^
correction of Gifa file bug, bug in Apex for narrow band data-sets,
changes in msh5 file format
0.3.6
^^^^^
3 Oct 2011 - added HDF5 file format (.msh5), multiresolution files,
configuration files (.mscf), fticrvisu
.. _section-1:
0.3.5
^^^^^
5 Sept 2011 - added cadzow in MPI / savitsky-golay / HDF5 still in
progress
.. _section-2:
0.3.4
^^^^^
26 July 2011 - added autotests / savehdf5 first version
.. _section-3:
0.3.3
^^^^^
12 July 2011 - first reliable/taged FTICR version