The Thermo Scientific Xcalibur 4.4 software is for small molecule researchers using the Thermo Scientific Orbitrap Exploris mass spectrometer platform. It provides structural identification and characterisation to automate processes and save user time. The latest upgrade broadens the AcquireX intelligent data acquisition workflow across a wider range of instrumentation. The new software enables the fully automated collection of high-quality MS/MS data on components of interest in a sample, reducing manual input and the need for multiple runs.