peaklist


LC-HRMS peak list of a sewage treatment plant effluent sample. 


datasets

Screening a HRMS data set for peaks related by (1) isotope patterns, (2) different adducts of the same molecule and/or (3) homologue series. The resulting isotopic pattern and adduct groups can then be combined to so-called components, with homologue series information attached. Also allows plotting and filtering HRMS data for mass defects, frequent m/z distances and components vs. non-components.

Martin Loos

nontarget

Detecting Isotope, Adduct and Homologue Relations in LC-MS Data

peaklist function

Numeric data frame with 11172 observations on the following 3 variables.
  <dl> </dl> 

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peaklist: HRMS peak list

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Examples