Chemical Advanced Resolution Methods (ChARM) Lab
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Software

MFAssignR

This is a custom R package designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. The MF assignment algorithm was adapted from the low mass moiety CHOFIT assignment algorithm. In total there are 2 versions of MFAssign, including MFAssign() and MFAssignCHO(), where MFAssign() includes external nested loops to assign additional heteroatoms, while MFAssignCHO() does not. A number of tools for internal mass recalibration, MF assignment, signal-to-noise evaluation, and unambiguous MF assignments are provided. This package contains MFAssign(), MFAssign_RMD(), MFAssignCHO(), MFAssignCHO_RMD(), SNplot(), HistNoise(), KMDNoise(), RecalList(), Recal(), Recal_2(), RecalX(), Recal_2X(), and IsoFiltR(). 

Thermo Scientific Compound Discoverer

The Thermo Scientific Compound Discoverer is an advanced software tool for small molecule analysis with a comprehensive, integrated set of libraries, databases, and statistical analysis tools linked in customizable workflows; the software streamlines unknown identification, determination of real differences between samples, and elucidation of biological pathways. 

Sierra Analytics Composer64

The Sierra Analytics Composer64 is a commercial software tool developed in collaboration with researchers at Florida State University’s National High Magnetic Field Laboratory, the world’s foremost experts in the mass spectrometric analysis of petroleum and related materials. Composer makes use of the fruits of more than a decade of effort available to the petroleum research community.

Thermo Scientific XCalibur

The Thermo Scientific XCalibur is a data acquisition and processing software used for the Orbitrap Elite MS and LCQ Fleet MS.