Consensus Structural Chemical Classifications For Putative Molecular Formula Assignments of m/z Features from ESI-MS
Overview
This R package provides an approach for compiling consensus structural chemical classifications of putative molecular formulas assigned to m/z features from electrospray ionisation mass spectrometry (ESI-MS) approaches. Putative ionisation products can be searched against the KEGG compound database and/or PubChem to identify candidate compounds. These candidate compounds are then searched against the ClassyFire database from which a consensus structural chemical classification is calculated.
Installation
The construction package can be installed from GitHub using the following:
remotes::install_github('jasenfinch/construction')Learn more
The package documentation can be browsed online at https://jasenfinch.github.io/construction/.
If you believe you’ve found a bug in construction, please file a bug (and, if possible, a reproducible example) at https://github.com/jasenfinch/construction/issues.