Mercurial > repos > pieterlukasse > prims_metabolomics2
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author | pieter.lukasse@wur.nl |
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date | Sat, 07 Feb 2015 22:02:00 +0100 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.rst Sat Feb 07 22:02:00 2015 +0100 @@ -0,0 +1,103 @@ +PRIMS-metabolomics toolset & Galaxy wrappers +============================================ + +Metabolomics module of Plant Research International's Mass Spectrometry (PRIMS) toolsuite. +This toolset consists of custom tools to enable metabolite identifications and +Retention Index (RI) based Quality Control (RIQC) for Mass Spectrometry metabolomics data. + +Copyright: +* 2012: NIST_UTIL and RIQC tools: Copyright (c) 2012 Maarten Kooyman and Marcel Kempenaar, NBIC BRS +* 2013: all tools: Copyright (c) 2013 by Pieter Lukasse, Plant Research International (PRI), +Wageningen, The Netherlands. All rights reserved. See the license text below. + +Galaxy wrappers and installation are available from the Galaxy Tool Shed at: +http://toolshed.g2.bx.psu.edu/view/pieterlukasse/prims_metabolomics + +History +======= + +============== ====================================================================== +Date Changes +-------------- ---------------------------------------------------------------------- +December 2014 * Added MsClust support for parsing XCMS alignment results. + * Improved output reports for XCMS wrappers. +November 2014 * Added XCMS related tool wrappers (for metaMS and diffreport) +September 2014 * Added new membership cutoff option for final clusters in MsClust + * Improved MsClust memory usage for large datasets + * Simplified MsClust HTML report + * Added option for microminutes based clustering instead of scannr + based in MsClust +April 2014 * Added interface to ExactMassDB, Pep1000, KEGG, KNApSAcK, Flavonoid + Viewer, LipidMAPS, HMDB, PubChem, by using the service MFSearcher. + This enables users to query multiple public repositories for + elemental compositions from accurate mass values detected by + high-resolution mass spectrometers. NB: see also added + licensing info below. +March 2014 * Added interface to METEXP data store, including tool to fire + queries in batch mode + * Improved quantification output files of MsClust, a.o. sorting + mass list based on intensity (last two columns of quantification + files) +January 2014 * first release via Tool Shed, combining the RIQC and MsClust in a + single package (this package) + * integration with METEXP software (data store for metabolomics + experiments with respective metadata and identifications) +2013 * hand-over of the NIST_UTIL and RIQC tools from the NBIC team to + Plant Research International +2012 * development of MsClust 2.0, making it also suitable for Galaxy +<2011 * development and publication of MsClust 1.0 +============== ====================================================================== + +Tool Versioning +=============== + +PRIMS tools will have versions of the form X.Y.Z. Versions +differing only after the second decimal should be completely +compatible with each other. Breaking changes should result in an +increment of the number before and/or after the first decimal. All +tools of version less than 1.0.0 should be considered beta. + + +Bug Reports & other questions +============================= + +For the time being issues can be reported via the contact form at: +http://www.wageningenur.nl/en/Persons/PNJ-Pieter-Lukasse.htm + +Developers, Contributions & Collaborations +========================================== + +If you wish to join forces and collaborate on some of the +tools do not hesitate to contact Pieter Lukasse via the contact form above. + + +License (Apache, Version 2.0) +============================= + +Copyright 2013 Pieter Lukasse, Plant Research International (PRI). + +Licensed under the Apache License, Version 2.0 (the "License"); +you may not use this software except in compliance with the License. +You may obtain a copy of the License at + +http://www.apache.org/licenses/LICENSE-2.0 + +Unless required by applicable law or agreed to in writing, software +distributed under the License is distributed on an "AS IS" BASIS, +WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +See the License for the specific language governing permissions and +limitations under the License. + + +License for third party services +================================ +MFSearcher service : http://webs2.kazusa.or.jp/mfsearcher/#090 +In the MFSearcher system, the compound data provided by KEGG, Flavonoid Viewer, LIPID MAPS, HMDB and PubChem +were downloaded for academic purposes. The compound data of KNApSAcK is provided by Prof. Kanaya in +Nara Institute of Science and Technology (NAIST). The part of these data are utilized to construct the +specified databases for rapid mass searching in the MFSearcher system after re-calculating the molecular weights. +Please preserve the contracts of each original databases when utilizing the search results against these +databases by MFSearcher. + +The searching system of MFSearcher, the ExactMassDB database, and the Pep1000 database by Kazusa DNA +Research Institute is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported License. \ No newline at end of file