Comprehensive Screening

Targeted and Non-Targeted Screening Using the Power of UNIFI

The combination of the ACQUITY UPLC I-Class, Xevo G2-XS QTof, and UNIFI Scientific Information System brings the power and versatility of high resolution mass spectrometry to the routine forensic toxicology laboratory.

Proven analytical methods and UNIFI workflows for targeted and non-targeted screening ensure confident identification of both "expected" and "unexpected" compounds
Unique peak detection and componentization algorithm combined with comprehensive screening workflows seamlessly turn complex data into useful, accurate, and reliable information
Patented MS^Edata acquisition means that both fragment ion and precursor ion data is used for compound identification and data is always available for retrospective analysis as new psychoactive substances emerge

Overview

Components

Literature

Application Notes

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Ready-to-Go Analytical Methods and UNIFI Screening Workflows

Ready-to-go proven analytical methods combined with easy-to-use UNIFI targeted and non-targeted screening workflows means that you will not have to spend valuable time developing and optimizing chromatography and mass spectrometry methods or trying to analyze complex data. The Waters Forensic Toxicology Screening Application Solution with UNIFI does this for you.

Confident Identification Using All the Data All the Time

Waters patented MS^E non-targeted data acquisition method means that accurate mass fragment and precursor ion data as well as isotopic data is recorded and retained from each injection. All the information is used by UNIFI for compound identification and is available for retrospective analysis. When looking for expected compounds, the UNIFI targeted screening workflow identifies compounds based on retention time and accurate mass of both precursor and fragment ions using a well-characterised forensic toxicology library of 1500 compounds, therefore minimizing false positives and false negatives.

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Both Qualitative and Quantitative Workflows in a Single Informatics Solution

UNIFI enables immediate access to both qualitative and quantitative information using simple, easy-to-use workflows. You will not have to move the data between different software packages or process the data multiple times to answer different questions. With UNIFI you can identify compounds and then quantify identified compounds using the same data.

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.

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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.

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Contact Waters

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On-Demand:

Responding to the Challenge of New Psychoactive Substances in Forensic Toxicology with Targeted and Non-Targeted Informatics Workflows
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View Forensic Toxicology Application Notes
UPLC (/MS) Application Note Browser

Forensic Toxicology Application Notebook
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On Demand Webinar: Targeted, Semi-targeted and Non-targeted Screening Approaches Using UPLC/QTof Technology with the UNIFI Scientific Information System for Forensic Toxicology Analysis
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