ClusterAll

v4.0

Add files via upload

Master Object

New object: Master allows aligning multiple peak lists. This is a pre-release that preclude the publication of a new article. Further explanation and update in the wiki will be done after the publication is accepted:

ACKNOWLEDGMENT
This work was financially supported by the projects: (i) UID/EQU/00511/2019 - Laboratory for Process Engineering, Environment, Biotechnology, and Energy – LEPABE funded by national funds through FCT/MCTES (PIDDAC); (ii) POCI-01-0145-FEDER-029702 and POCI-01-0145-FEDER-031297 funded by FEDER funds through COMPETE2020 – Programa Operacional Competitividade e Internacionalização (POCI) and by national funds (PIDDAC) through FCT/MCTES; (iii) LEPABE-2-ECO-INNOVATION – NORTE‐01‐0145‐FEDER‐000005, funded by Norte Portugal Regional Operational Programme (NORTE 2020), under PORTUGAL 2020 Partnership Agreement, through the European Regional Development Fund (ERDF); (iv) AstraZeneca – Projecto OLDER (CEDOC/2015/59); (v) iNOVA4Health - UID/Multi/04462/2013, financially supported by FCT/Ministério da Educação e Ciência, and co-funded by FEDER under the PT2020 Partnership Agreement.

Filtering Dataset

The filtering of datasets is now stable. While corrections are still likely, the structure should remain the same for the Finnee Object. This version allows working with a mzML file, to correct it from baseline drift and background noise and export a corrected mzML file. The exportAs function will need to be modified to work with any mzML files. For the moment it functions with mzML files created from wiff file (Sciex). However, modifications are easy to programme.

ACKNOWLEDGEMENTS

This work was financially supported by the projects: (i) POCI-01-0145-FEDER-006939 (Laboratory for Process Engineering, Environment, Biotechnology and Energy – UID/EQU/00511/2013) funded by the European Regional Development Fund (ERDF), through COMPETE2020 - Programa Operacional Competitividade e Internacionalização (POCI) and with financial support from FCT/MCTES through national funds (PIDDAC). (ii) NORTE‐01‐0145‐FEDER‐000005 – LEPABE-2-ECO-INNOVATION, supported by North Portugal Regional Operational Programme (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF).(iii) FEDER funds through the Operational Program for Human Potential and by National Funds through FCT under the project IF/00528/2013

Copyright

Every file in the Finnee2016 repository, including this wiki, are copyrighted

BSD 3-Clause License

Copyright (c) 2016, Guillaume Erny
All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:

• Redistributions of source code must retain the above copyright notice, this
  list of conditions and the following disclaimer.

• Redistributions in binary form must reproduce the above copyright notice,
  this list of conditions and the following disclaimer in the documentation
  and/or other materials provided with the distribution.

• Neither the name of the copyright holder nor the names of its
  contributors may be used to endorse or promote products derived from
  this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
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OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

Master mz

v2.0/alpha

Update README.md

Peak list, centergram and clusters plot

Finnee2016 now includes the PeakList object to obtain pure ion profiles from centroid datasets. The PeakList object also allow to obatin the centergram representation and clusters plot representation.

Background correction

The release allows replicating the results from "Background correction in separation techniques hyphenated to high-resolution mass spectrometry – Thorough correction with mass spectrometry scans recorded as profile spectra", Journal of Chromatography A Volume 1492, 7 April 2017, Pages 98–105; doi:http://dx.doi.org/10.1016/j.chroma.2017.02.052

Background correction

The release allows replicating the results from "Background correction in separation techniques hyphenated to high-resolution mass spectrometry – Thorough correction with mass spectrometry scans recorded as profile spectra", Journal of Chromatography A Volume 1492, 7 April 2017, Pages 98–105; doi:http://dx.doi.org/10.1016/j.chroma.2017.02.052