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idslme
IDSL.UFA:United Formula Annotation (UFA) for HRMS Data Processing
A pipeline to annotate chromatography peaks from the 'IDSL.IPA' workflow <doi:10.1021/acs.jproteome.2c00120> with molecular formulas of a prioritized chemical space using an isotopic profile matching approach. The 'IDSL.UFA' workflow only requires mass spectrometry level 1 (MS1) data for formula annotation. The 'IDSL.UFA' methods was described in <doi:10.1021/acs.analchem.2c00563> .
Maintained by Dinesh Barupal. Last updated 2 years ago.
exposomeisotopic-distribution-calculationslipidomicsmass-spectrometrymetabolomicsmolecular-formulae-assignmentsmall-molecule
28.5 match 8 stars 4.08 score 1 scripts 1 dependentsidslme
IDSL.SUFA:Simplified UFA
A simplified version of the 'IDSL.UFA' package to calculate isotopic profiles and adduct formulas from molecular formulas with no dependency on other R packages for online tools and educational mass spectrometry courses. The 'IDSL.SUFA' package also provides an ancillary module to process user-defined adduct formulas.
Maintained by Dinesh Barupal. Last updated 2 years ago.
adduct-formulaisotopic-distribution-calculations
28.8 match 2.70 scoreidslme
IDSL.UFAx:Exhaustive Chemical Enumeration for United Formula Annotation
A pipeline to annotate a number of peaks from the 'IDSL.IPA' peaklists using an exhaustive chemical enumeration-based approach. This package can perform elemental composition calculations using the following 15 elements : C, B, Br, Cl, K, S, Si, N, H, As, F, I, Na, O, and P.
Maintained by Dinesh Barupal. Last updated 2 years ago.
elemental-compositionexposomeisotopic-distribution-calculationslipidomicsmass-spectrometrymetabolomicsmolecular-formulae-assignment
20.5 match 1 stars 2.70 score 2 scripts