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Created with Raphaël 2.2.05Feb328Jan222120191815118619Dec181716149127Nov22Oct1413520Sep172129Aug24428Jul2423212019171614Jun4218May1716Apr31Mar24181Feb28Jan2721201919Dec18131285425Nov2413111023Oct222113715Sep822Jul720Jun1626May830Apr2927242322117627Mar262411107418Feb1711106527Jan14916Dec425Nov211328Oct242317144223Sep1916131211954229Aug282730Jul2419181512653227Jun1828May722Apr19171311109854326Mar212019151484127Feb26211823Jan141Oct7Sep328AugFixed bug that occurs under special conditions in workflow step 2Fixed some minor bugsMerge branch 'master' into s4power* moved precursor_types and ion_modes to package-level variables since they are reusedNow steps 4:8 will be skipped when processing only unknownsFix for unknowns - work faster but skipping steps 4:8 not possible yetFix missing @import for getSplash.R (the NAMESPACE is already correct :) )Moved s4power functionality into core RmbSpectrum2.Fix in findMz.formula so it works correctly for "special" cases like findMz.formula("", "mH")Fix in findMz.formula so it works correctly for "special" cases like findMz.formula("", "mH")Merge branch 'master' into s4powerfix: the ID read from the compiled record is not numericMerge remote-tracking branch 'ermueller/master'Merge remote-tracking branch 'origin/sneumann-patch-1'Useful fixes for writing mgf and for normalizationChanged it so that molfiles don't get generated when tentative or unknown, also no mention in list.tsvAdded new tentative and unknown functionality to RMassbankFixed minor bug related to double slashes in records with the parserPK integratedSet rtShift to 0.0 and use CC-BY in the default settings, closes #147sneumann-patch-…sneumann-patch-1 upstream/sneumann-patch-1removed now superfluous stuff in readWriteMgfData, added support for writing RmbSpectrum2Lists (without the parent).Merge remote-tracking branch 'origin/master' into s4powerVarious S4 improvements: selectPeaks for spectra, RmbSpectrum2Ext class for spectra with additional properties and corresponding S4 handling, MGF writing for RmbSpectraSet, stuff to merge spectra. Generics definition moved to separate file for inclusion order. DESCRIPTION inclusion order changed.Changed docs because of that bugBugfixTentative and unknown retrieval added - subject to changeMerge branch 'master' of https://github.com/sneumann/RMassBankUse MS instead of a COMMENT for the SPLASHAdd a SPLASH to the COMMENTS section. Closes #136Forgot to add one folderIntegrated proper unit testing with R CMD checkCleaned up formatChanged default license to CC BY #128Merge https://github.com/MassBank/RMassBankCommit for merge reasonsTest renameRenamed fileUpdate RMassBank to refactored version 1.99Fixed issues that arose in current R-devel (3.3), which apparently introduced a behaviour change in aggregate() and makes rcdk generate.formula() produce warnings.refactoring ups…refactoring upstream/refactoringfixed bug (where did this come from??)