Confident Identification Using All the Data All the Time

The combination of the ACQUITY UPLC I-Class, Xevo G3 QTof, and waters_connect informatics platform brings the power and versatility of high resolution mass spectrometry and accurate mass to the routine forensic toxicology laboratory. 

• Proven analytical methods and UNIFI screening application workflows for targeted and non-targeted screening ensure confident identification of both "expected" and "unexpected" compounds. 
• Comprehensive library of over 2000 toxicologically relevant compounds including illicit drugs, prescription drugs, OTC drugs, novel psychoactive substances (NPS), pesticides. Accurate mass data on precursor and fragment ions, in addition, retention time data is provided for all compounds.
• Non-restricted, independent MSE data acquisition means that both fragment ion and precursor ion data is acquired regularly, enabling confident compound identification. Data is always available for retrospective analysis as new psychoactive substances(NPS) emerge.
• Powerful investigative workflows for the identification new emerging NPS.  These include the use of Mol files and automatic elemental composition proposals and searching against on-line databases using precursor ion accurate mass data and in-silico fragmentation.   

3D Peak Detection and Componentization

UNIFI’s unique 3D peak detection and componentization algorithms ensure that only real and relevant ions are selected and associated with a specific component. This enables relevant ions to be resolved from interfering compounds and matrix ions and used in library and database searches—increasing your confidence in identification and reducing false positives. 

New Psychoactive Substances (NPS)

For new psychoactive substances or the unexpected compound for which very limited information is available, UNIFI includes powerful investigative tools to aid identification. UNIFI highlights any components that have not been identified using the scientific library for further investigation using powerful discovery tools. The elemental composition of the component or components under investigation is automatically calculated and searched against on-line libraries and databases using both precursor and fragment ion data. 

In-silico Fragmentation

In-silico fragmentation is provided as a standard tool in UNIFI to help with the investigaton and identification of compounds for which standards are not available or are difficult to obtain. By using molecular structure information UNIFI will automatically use theoretical fragments and assign plausible or likely structures to the observed ions. These structures can then be added to the library for future investigations.