Commits · eb7bdb76866c7d0618d99e420155187be9caaa72 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Aug 27, 2013
- fixes · eb7bdb76
  michele authored 11 years ago
  
  eb7bdb76
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
- cleanup generated files · 317572dd
  Steffen Neumann authored 11 years ago
  
  317572dd
- Merge branch 'april2013hackfest' of https://github.com/ermueller/RMassBank into april2013hackfest · cb006bc2
  Steffen Neumann authored 11 years ago
  
  cb006bc2
- Fixed the Vignette · 196cb964
  ermueller authored 11 years ago
  
  196cb964
- Forgot to add some files · cf95a621
  ermueller authored 11 years ago
  
  cf95a621
Apr 10, 2013
- recalibrate.identity to skip recalibration · 84058234
  michele authored 11 years ago
  
  84058234
- cleanup XCMSinput, extend XCMS vignette · 91676ce4
  Steffen Neumann authored 11 years ago
  
  91676ce4
Apr 09, 2013
- Fix error message if suggested packages are unavailable · 485c6826
  Steffen Neumann authored 11 years ago
  
  485c6826
- Adapt vignette to new RMassBankData structure · cdf72625
  Steffen Neumann authored 11 years ago
  
  cdf72625
- Merge branch 'april2013hackfest' of https://github.com/ermueller/RMassBank into april2013hackfest · 920e9b72
  Steffen Neumann authored 11 years ago
  
  920e9b72
- Wrote the vignette · 4afdf3a6
  ermueller authored 11 years ago
  
  4afdf3a6
Apr 08, 2013
- Merge branch 'april2013hackfest' of https://github.com/ermueller/RMassBank into april2013hackfest · 7710fa30
  Steffen Neumann authored 11 years ago
  
  7710fa30