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- Jul 08, 2019
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meowcat authored
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- Jul 05, 2019
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meowcat authored
Fixed multiplicity filtering to work identical to 2.3.1 version: removing peaks which fall out due to "refiltering", where formulas may get multiplicity 1. See #219
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- Jul 01, 2019
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meowcat authored
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- Jun 28, 2019
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meowcat authored
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- Jun 26, 2019
- Jun 25, 2019
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meowcat authored
Fixing loading old workspaces by re-processing aggregation and multiplicity filtering. Currently not yet working: problematic peaks detection
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- May 02, 2018
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Michele Stravs authored
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- Sep 07, 2017
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Michele Stravs authored
Temporary fix for allowing workflow to run, loading old workspaces is currently not working. Fixes to filterPeaksMultiplicity. Currently returns incorrect results
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- Dec 09, 2016
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Michele Stravs authored
New slot "formulaSource" for RmbSpectrum2
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Michele Stravs authored
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Michele Stravs authored
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Michele Stravs authored
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- Dec 02, 2016
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Michele Stravs authored
Conflicts: R/leMsmsRaw.R
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- Nov 29, 2016
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Michele Stravs authored
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Michele Stravs authored
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Michele Stravs authored
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Michele Stravs authored
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schymane authored
"<!DOCTYPE HTML PUBLIC \"-//IETF//DTD HTML 2.0//EN\">\n<html><head>\n<title>301 Moved Permanently</title>\n</head><body>\n<h1>Moved Permanently</h1>\n<p>The document has moved <a href=\"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXWJVTOOROXGIU-UHFFFAOYSA-N/description/json\">here</a>.</p>\n</body></html>\n" I only tried getPcID, but fixed all http to https. This probably needs to filter through to all BioC versions.
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- Nov 18, 2016
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Michele Stravs authored
Fixes in leMsMs.RAW: enforce polarity for switching-mode files; fixed precursor filling bug that failed for MS2 before first MS1 scan
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- Nov 01, 2016
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Michele Stravs authored
Adapted Erik's parseMassBank to parse into RmbSpectrum2 objects (retaining all information from the record)
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Michele Stravs authored
Fixing: discard formula-less MS1 masses in recalibration calculation
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- Sep 30, 2016
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Michele Stravs authored
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- May 12, 2016
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meowcat authored
Copied code from splashR-0.0.3
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- May 10, 2016
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Steffen Neumann authored
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- Apr 02, 2016
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ermueller authored
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- Mar 08, 2016
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ermueller authored
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- Mar 02, 2016
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ermueller authored
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- Feb 20, 2016
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ermueller authored
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- Feb 18, 2016
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ermueller authored
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- Feb 15, 2016
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michele authored
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- Feb 12, 2016
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ermueller authored
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michele authored
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michele authored
Thanks to https://github.com/lgatto/MSnbase/commit/3746a473aa0cdcc1eb7088812534efeb276fda53 polarity is now in Spectrum2 objects. Update to feed the data into there from the acquisition mode (note: even where present, data from mzR is unreliable and often -1)
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michele authored
* AC$INSTRUMENT, INSTRUMENT_TYPE moved out of gatherData...() functions into getAnalyticalInfo() * Minimal "gatherData" functions for the export of spectra not further processed * SMILES into RmbSpectraSet on step 1 of workflow
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- Feb 11, 2016