patRoon 2.3.3

This maintenance release correct the SIRIUS login procedure, fixes several bugs and adds minor new functionality. Please see the NEWS file for more details: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 2.3.2

This maintenance release fixes several bugs and adds minor new functionality. Please see the NEWS file for more details: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 2.3.1

This maintenance release fixes several bugs and adds minor new functionality. Please see the NEWS file for more details and upgrading instructions: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 2.3.0

This release simplifies the installation of patRoon and its dependencies, and provides integration with the MS2Tox/MS2Quant packages for toxicitity/concentration predictions. Please see the NEWS file for more details and upgrading instructions: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 2.2.0

This release brings completely redesigned reporting functionality, a new TP screening algorithm using formula libraries and many other improvements. Please see the NEWS file for more details and upgrading instructions: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 2.1.0

This release integrates with Chemical Translator Simulator (CTS), improves reporting TP data and adds functionality to use MS libraries such MassBank. Please see the NEWS file for more details and upgrading instructions: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 2.0.1

This release fixes several bugs and comes with other small improvements. Many thanks to the users who reported their feedback and @wesleyburr & @hechth for their valuable feedback as part of their JOSS review. Please see the NEWS.md file for more details: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 2.0.0

This release adds a significant amount of new functionality and changes, such as automated transformation product screening, simultaneous processing of positive and negative data many others. Please see the NEWS file for more details and upgrading instructions: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md

patRoon 1.2.0

This releases focuses on a significantly changed suspect screening interface, which brings several utilities to assist suspect annotation, automatic estimation of identification levels, prioritization, mixing of suspect and full NTA workflows and other general improvements and bug fixes. As always, please check the NEWS file for more details: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md.

patRoon 1.1.0

This release adds new functionality related to parallel computing (eg HPC), several important updates to XCMS and SIRIUS support and general optimizations and bug fixes. Furthermore, some function names were changed to improve interoperability with XCMS and CAMERA. As always, please check the NEWS file for more details: https://github.com/rickhelmus/patRoon/blob/master/NEWS.md.