In michaelwitting/wormLipidBlastR: What The Package Does (one line, title case required)

knitr::opts_chunk$set(
  collapse = TRUE,
  comment = "#>"
)

Template based prediction of lipid MS2 spectra

The wormLipidBlastR package allows the prediction of lipid spectra from their shorthand notation and template measurements. This enables to predict a large range of MS2 spectra for different lipids based on a few template measurements. The approach is inspired by the LipidBlast library from the Fiehn laboratory [1]. wormLipidBlastR utilizes functions from the lipidomicsUtils package for parsing of shorthand notations. Therefore this packages needs to be installed first from GitHub. Furthermore, the infrastructure for handling the predicted spectra requires functions from the MSnbase package.

# installation of lipidomicsUtils
#devtools::install_github("michaelwitting/lipidomicsUtils")

library(wormLipidBlastR)
library(MSnbase)

Prediction of spectra

After installation different functions are available for prediction. Currently supported lipid clases are PCs (1,2-diacyl-PCs, LM...), PEs (1,2-diacyl-PEs, LM...) and PS (1,2-diacyl-PSs, LM...). More lipid classes will be added soon. Predictions are based on masses for different building blocks as provived by the lipidomicsUtils package.

[1] LipidBlast paper

michaelwitting/wormLipidBlastR documentation built on Nov. 4, 2019, 7:02 p.m.