nontarget: Detecting, combining and filtering isotope, adduct and homologue
series relations in high-resolution mass spectrometry (HRMS)
data
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.
| Version: |
1.3 |
| Depends: |
enviPat (≥ 1.7), nontargetData (≥ 1.1), mgcv (≥ 1.7-22) |
| Published: |
2014-07-23 |
| Author: |
Martin Loos |
| Maintainer: |
Martin Loos <Martin.Loos at eawag.ch> |
| License: |
GPL-2 |
| NeedsCompilation: |
yes |
| Materials: |
NEWS |
| CRAN checks: |
nontarget results |
Downloads: