Commits · 7de6088288d31cbf66310ac42a5792864d7960a2 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Sep 09, 2013
- Dont add MS1 peaks to calibration data if MS1 calibration is disabled · 7de60882
  Steffen Neumann authored 11 years ago
  
  7de60882
- Use an empty peaklist if XCMS does not detect any peak to avoid an error... · 2de8ef3b
  Steffen Neumann authored 11 years ago
  
  Use an empty peaklist if XCMS does not detect any peak to avoid an error message downstream in the workflow
  2de8ef3b
Sep 04, 2013
- drop=FALSE needed if only one peak was found · 7ed24d03
  Steffen Neumann authored 11 years ago
  
  7ed24d03
- Merge branch 'april2013hackfest' of https://github.com/meowcat/RMassBank into april2013hackfest · 7acd328e
  Steffen Neumann authored 11 years ago
  
  7acd328e
- fixed exports and documentation for progress bar hook options, and tools.R findProgress. · b1db49ea
  michele authored 11 years ago
  
  b1db49ea
Sep 02, 2013
- fix problem if only one peak is found · e853096d
  Steffen Neumann authored 11 years ago
  
  e853096d
Aug 29, 2013
- Add rjson as import dependency. Fixes #13 · 0c177e89
  Steffen Neumann authored 11 years ago
  
  0c177e89
Aug 28, 2013
- adapted XCMS vignette to work with new settings · 3d051d24
  michele authored 11 years ago
  
  3d051d24
- Merge remote-tracking branch 'sneumann/april2013hackfest' into april2013hackfest · dab7d323
  michele authored 11 years ago
  
  dab7d323
- catch the case in CTS where 2 IUPAC names exist · 40152eef
  uchem-massbank authored 11 years ago
  
  40152eef
Aug 27, 2013
- fixes · eb7bdb76
  michele authored 11 years ago
  
  eb7bdb76
Jul 30, 2013
- Fixed an error in the vignette · d41944d3
  ermueller authored 11 years ago
  
  d41944d3
Jul 24, 2013

Option to circumvent formula assignment; fixes for zero data point; more... · 7b60b38f

michele authored 11 years ago

Option to circumvent formula assignment; fixes for zero data point; more settings in default ini file; progress bar handling slightly changed (subject to more change to fit with Shiny)

7b60b38f

Jul 19, 2013

* Made more stuff configurable via settings (formerly hardcoded parameters). · 64cf6a24

michele authored 11 years ago

* Changed handling of settings in leMsMs.R and leMsMsRaw.R such that parameters can be passed more readily to functions (i.e. settings are now only default arguments to functions) createMassBank.R still handles settings the old way.
* Added precursor scan filler to handle mzML files without precursor information.

64cf6a24

Jul 18, 2013
- fixed errors from merge · 62baab6b
  michele authored 11 years ago
  
  62baab6b
- Merge remote-tracking branch 'origin/april2013hackfest' into april2013hackfest · fe9f335c
  michele authored 11 years ago
  
  Conflicts: R/createMassBank.R
  fe9f335c
- Merge remote-tracking branch 'origin/master' into april2013hackfest · 10df5658
  michele authored 11 years ago
  
  Conflicts: DESCRIPTION NAMESPACE R/createMassBank.R R/leMsMs.r R/leMsmsRaw.R R/parseMassBank.R R/validateMassBank.R R/webAccess.R inst/unitTests/runit.MS2.test.R man/parseMassBank.Rd man/smiles2mass.Rd man/validate.Rd
  10df5658
Jul 15, 2013
- Fixed a minor bug · 0a7497bf
  ermueller authored 11 years ago
  
  0a7497bf
Jul 06, 2013
- Best candidate is now picked · c01c736e
  ermueller authored 11 years ago
  
  c01c736e
Jul 05, 2013
- fixed merge conflicts · ece14999
  Steffen Neumann authored 11 years ago
  
  ece14999
- Add Version Number to DATA_PROCESSING (T. Schulze, UFZ) · bc82feeb
  Steffen Neumann authored 11 years ago
  
  bc82feeb
- Upgraded for compatibility with new CTS. · 02add3e8
  e.schymanski authored 11 years ago
  
  git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@78125 bc3139a8-67e5-0310-9ffc-ced21a209358
  02add3e8
Jul 03, 2013
- Started work to get the best candidate pspec · c8f7aacc
  Steffen Neumann authored 11 years ago
  
  c8f7aacc
Jul 02, 2013
- RMassBank now fully functional · 3af1cc56
  ermueller authored 11 years ago
  
  3af1cc56
Jun 27, 2013
- Works now, even if some spectra aren't found · f8e6b12b
  ermueller authored 11 years ago
  
  f8e6b12b
Jun 18, 2013
- Fixed some minor problems · a1ba76c2
  ermueller authored 11 years ago
  
  a1ba76c2
May 28, 2013
- rudimentarily fixed the problem with CTS · f2425c91
  ermueller authored 11 years ago
  
  f2425c91
May 07, 2013
- Added plots, the program now skips peaks · 28239e95
  ermueller authored 11 years ago
  
  28239e95
Apr 22, 2013
- Title parser. · c4e8a899
  michele authored 11 years ago
  
  c4e8a899
Apr 19, 2013
- fix latex code in nonstandard vignette · 15afe380
  Steffen Neumann authored 11 years ago
  
  15afe380
- Merge branch 'april2013hackfest' of github.com:sneumann/RMassBank into april2013hackfest · c37de244
  Steffen Neumann authored 11 years ago
  
  c37de244
Apr 17, 2013
- some suggested additions to "validate" man page to orient users a little · 7c74a6a0
  uchem-massbank authored 11 years ago
  
  7c74a6a0
Apr 13, 2013
- Fixed the problem with the peaklist · aec72ee5
  ermueller authored 11 years ago
  
  aec72ee5
Apr 11, 2013
- foxed description · fa75ef5c
  michele authored 11 years ago
  
  fa75ef5c
- line breaks in R code · 4fa4e83c
  Steffen Neumann authored 11 years ago
  
  to avoid overly long lines in PDF
  4fa4e83c
- Merge pull request #10 from meowcat/april2013hackfest · d5618d3e
  Steffen Neumann authored 11 years ago
  
  Authors
  d5618d3e
- Authors · 4992f4f6
  michele authored 11 years ago
  
  4992f4f6
- fix white-space merge conflict · 91da0c98
  Steffen Neumann authored 11 years ago
  
  91da0c98
- Excised the recalibration plots in separate function. Made RMassBankNonstandard vignette nicer. · 27bddc04
  michele authored 11 years ago
  
  27bddc04
- fixed the new calibration function · 20de51ba
  Steffen Neumann authored 11 years ago
  
  20de51ba