Qizhi Su's repositories
mspcompiler
Compile Mass Spectral Libraries from Various Sources
MS-libraries
Contains either MS/MS libraries built in-house
apps-ambit
Applications using AMBIT and examples how to call AMBIT modules
fcmsafety
The main function of this package is to evaluate the safety of compounds from food contact materials. It takes into account the toxicity data from ECHA's Substances of Very High Concern (SVHC), Carcinogenic, Mutagenic, and Reprotoxic (CMR) from the Classification, Labelling, and Packaging (CLP) regulation, Carcinogenic substances from IARC, Endocrine Disrupting Chemicals (EDC) from The International Panel on Chemical Pollution (IPCP) commissioned by UN Environment, Specific Migration Limit (SML) from both EU 10/2011 and China GB 9685 regulation. In addition, flavonet and classifire information retrieval are integrated as well.
labtools
This package aims to provide a set of tools to help facilitate the handling of laboratory data. At the moment, there is only one function to help read and align compound lists of different samples. It is still under active development. In the future, more functions will be incorporated based on the need of our lab.