Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets.
Marie BrownDavid C. WedgeRoyston GoodacreDouglas B. KellPhilip N. BakerLouise C. KennyMamas A. MamasLudwig NeysesWarwick B. DunnPublished in: Bioinform. (2011)
Keyphrases
- data processing
- mass spectrometry
- high accuracy
- computationally efficient
- semi automated
- accurate classifiers
- business processes
- highly accurate
- mass spectra
- database
- uci machine learning repository
- computational biology
- fully automated
- benchmark datasets
- web services
- data sets
- training dataset
- automatic identification
- scientific workflows
- experimental results on real world
- real time