README.md

In computational-metabolomics/structData: Metabolomics data sets to demonstrate functionality of the qcrms package

structData

R package containing metabolomics data sets to demonstrate functionality of the qcrms package.

MTBLS404 data set

Subset of Thermo .Raw data files of MTBLS404 study from MetaboLights data repository was downloaded on May 14, 2020.

36 data files were selected, 16 from batch 1 and 16 from batch 2. 12 QC samples are evenly distributed across measured analytical batches and selected biological samples.

Data pre-processing

• RAW data files were converted into mzML file format using msconvert tool from Proteowizard suite v3.0.20134-da94b986e.

• Profile mode data were centroided using msconvert peak picking filter and Vendor algorithm option.

• Subset filter of the msconvert tool was used to subset spectra in the interval of 300 to 500 seconds.

Installation

install.packages("remotes")
Sys.setenv(R_REMOTES_NO_ERRORS_FROM_WARNINGS="true")
remotes::install_github('computational-metabolomics/structData')

computational-metabolomics/structData documentation built on June 11, 2020, 12:16 a.m.