Commits · deaa6d343d15b1f2948c8d48b209f57764a7cec7 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

This project is mirrored from https://github.com/MaliRemorker/RMassBank. Pull mirroring failed 1 year ago.
Repository mirroring has been paused due to too many failed attempts. It can be resumed by a project maintainer or owner.
Last successful update 1 year ago.

Dec 17, 2019
- Fix merge conflicts with todays master · deaa6d34
  Steffen Neumann authored 5 years ago
  
  deaa6d34
- Converted DOS Line endings · 2ab2dcdb
  Steffen Neumann authored 5 years ago
  
  2ab2dcdb
Aug 28, 2019
- Added Se to elements of dbe computation · b9aab6b8
  Treutler authored 5 years ago
  
  b9aab6b8
- Added more adducts · 785e571a
  Treutler authored 5 years ago
  
  785e571a
- Added five compound names to records · c7a83c1c
  Treutler authored 5 years ago
  
  c7a83c1c
Apr 05, 2019
- Added the possibility to add comments with any sub tag · 260b0d5c
  Treutler authored 5 years ago
  
  260b0d5c
- Added adducts · 60b00a19
  Treutler authored 5 years ago
  
  60b00a19
Nov 20, 2018
- Fixed bug and implemented restarts of web queries for more error tolerance · f93312d0
  Treutler authored 6 years ago
  
  f93312d0
- Added adducts · b918f803
  Treutler authored 6 years ago
  
  b918f803
- http://cts.fiehnlab.ucdavis.edu/service/compound/ ->... · 5aa96150
  Treutler authored 6 years ago
  
  http://cts.fiehnlab.ucdavis.edu/service/compound/ -> https://cts.fiehnlab.ucdavis.edu/service/compound/
  5aa96150
Oct 02, 2018
- Changed order of AC: IONIZATION and AC: ION_MODE as the record specification demands it · 80cdf2d1
  Treutler authored 6 years ago
  
  80cdf2d1
- Corrected the position of SP in records · 04032d11
  Treutler authored 6 years ago
  
  04032d11
- Added further adducts · 2ee66712
  Treutler authored 6 years ago
  
  2ee66712
- Added Li to DBE calculation · f679035e
  Treutler authored 6 years ago
  
  f679035e
Sep 18, 2018
- Refined the calculation of monoisotopic masses additions using enviPat · 907bf3fa
  Treutler authored 6 years ago
  
  907bf3fa
Sep 14, 2018
- Fixed the parsing of msp files with decimal delimiter comma instead of point · 47239b1f
  Treutler authored 6 years ago
  
  47239b1f
- Fixed bug in the record compilation in case of empty spectra · dae5b04e
  Treutler authored 6 years ago
  
  dae5b04e
- Added additional adducts · e4893aba
  Treutler authored 6 years ago
  
  e4893aba
Sep 06, 2018
- Fixed bug in the stored adduct information · e1e7fbcf
  Treutler authored 6 years ago
  
  e1e7fbcf
- Stored adduct information in data.frame instead of if-clauses · 007eae54
  Treutler authored 6 years ago
  
  007eae54
- Correction for the accessibility of isotope information · ba570aa6
  Treutler authored 6 years ago
  
  ba570aa6
Sep 04, 2018
- Added K to the elements of the dbe calculation · e3c37d9a
  Treutler authored 6 years ago
  
  e3c37d9a
- Added a check whether the elements in the molecular formulas are covered in... · 23f364fb
  Treutler authored 6 years ago
  
  Added a check whether the elements in the molecular formulas are covered in the dbe calculation to convert strange error to explicit error
  23f364fb
- Fixed bug for the export of invalid records · e76cf96d
  Treutler authored 6 years ago
  
  e76cf96d
Sep 03, 2018
- Passed the molecular formula to the the unified adduct recognition · a1b84504
  Treutler authored 6 years ago
  
  a1b84504
- Distributed the unified adduct recognition check to all remaining relevant places · 373a370e
  Treutler authored 6 years ago
  
  373a370e
- Added enviPat to the dependencies and fixed bug in the unified adduct recognition check · 14739aae
  Treutler authored 6 years ago
  
  14739aae
- Distributed the unified adduct recognition check to all relevant places · ec91645e
  Treutler authored 6 years ago
  
  ec91645e
- Fixed bug in the unified adduct recognition check · 3a27615e
  Treutler authored 6 years ago
  
  3a27615e
Aug 31, 2018
- Updated the adduct recognition check in a unified way · e3d7cd59
  Treutler authored 6 years ago
  
  e3d7cd59
- Added 11 additional adducts: [M+K]+, [M+ACN+H]+, [M+ACN+Na]+, [M+2Na-H]+,... · 43f49f0f
  Treutler authored 6 years ago
  
  Added 11 additional adducts: [M+K]+, [M+ACN+H]+, [M+ACN+Na]+, [M+2Na-H]+, [2M+H]+, [2M+K]+, [2M+Na]+, [2M+NH4]+, [2M+ACN+H]+, [M+ACN+2H]2+, [M+2H]2+
  43f49f0f
- Fixed bug: Corrected charge for adduct pNH4 · e92f82be
  Treutler authored 6 years ago
  
  e92f82be
- Fixed bug for modes other than pH by passing the mode parameter to findMz · 66cf177f
  Treutler authored 6 years ago
  
  66cf177f
Aug 29, 2018
- Excluded empty spectra from the spectrum selection · ee6122a2
  Treutler authored 6 years ago
  
  ee6122a2
Aug 28, 2018
- Refined verbose output · 15d799ea
  Treutler authored 6 years ago
  
  15d799ea
- Refined verbose output · a1913cb7
  Treutler authored 6 years ago
  
  a1913cb7
- Fixed that compounds can be found in a msp file if the retention time is not given in the msp file · 8c9270d6
  Treutler authored 6 years ago
  
  8c9270d6
- Refined verbose output · 5b374ad6
  Treutler authored 6 years ago
  
  5b374ad6
- Bug fixes · 16eb71d4
  Treutler authored 6 years ago
  
  16eb71d4
Aug 17, 2018
- Fixed parsing of msp data in case of empty fields · c562f8c6
  Treutler authored 6 years ago
  
  c562f8c6