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Data sets for isotope pattern grouping of LC-HRMS peaks with package nontarget. Based on a vast set of unique PubChem molecular formulas, quantized (a) m/z, (b) m/z differences, (c) intensity ratios and (d) marker centroids of simulated centroid pairs are listed for different instrument resolutions.
Package details |
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Author | Martin Loos, Francesco Corona |
Maintainer | Martin Loos <Martin.Loos@eawag.ch> |
License | GPL-3 |
Version | 1.1 |
Package repository | View on CRAN |
Installation |
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