APPLICATION SOLUTIONFORENSIC TOXICOLOGY SCREENING

THE MOST INNOVATIVE SCREENING SOLUTION – EVER

A purpose-built collection of the best-in-class components for forensic toxicologyWhether you’re challenged to present reliable and secure forensic

sample analysis data, detect a prohibited substance in a sports doping

investigation, or to identify the presence of illicit and prescription

drugs, you will need access to robust, accurate, high quality information

quickly and easily. High resolution mass spectrometry is quickly

becoming the technique of choice for screening applications in

forensic and doping laboratories.

The ACQUITY UPLC® I-Class System and Xevo® G2-XS QTof Mass

Spectrometer combined with the unmatched power and ease-of-use of

the UNIFI® Scientific Information System now brings the power of high

resolution and accurate mass data to the routine toxicology laboratory.

With simplified setup and operation of this high resolution Waters

UPLC-MS platform, and intelligent UNIFI informatics that fully utilizes

the power of accurate mass, you will be able to drive your laboratory

performance to new levels, provide higher quality data with complete

confidence, and maximize your return on investment.

Whether you are trying to:

■■ Identify the presence of known toxicants in physiological fluids

by comparison against library exact mass and retention time data

■■ Determine the amount of toxicants present

■■ Perform targeted and/or non-targeted screening

■■ Detect and identify novel psychoactive

substances (NPS) that are not available

as pure standards

■■ Look for differences between samples

The Forensic Toxicology Screening

Application Solution with UNIFI will

enable you to execute these challenging

tasks with easy-to-use workflows.

FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION with UNIFI

A new workhorse for your laboratory Forensic toxicology laboratories are required to perform comprehensive and detailed

screening on complex biological samples to identify illicit drugs and other toxicants.

The utilization of different sample matrices in routine testing combined with the variety,

number, and concentration of potential compounds of interest in a sample can present a

considerable challenge to immunoassay and even tandem quadrupole-based systems.

T he combination of the ACQUITY UPLC I-Class System, Xevo G2-XS QTof, and UNIFI

Scientific Information System sets new standards for the confident identification

of toxicants in physiological samples in forensic toxicology applications.

Pre-defined analytical methods and flexible workflows means you can

spend your valuable time analyzing samples and evaluating results rather

than developing methodology. T he power of UNIFI also offers unmatched

capabilities for the identification of new emerging drugs, for which

standards are not available or difficult to obtain.

The Waters Forensic Toxicology Screening Application Solution consists of the ACQUITY UPLC I-Class System, Xevo G2-XS QTof, and the UNIFI Scientific Information System.

The UNIFI library uses extensive information to identify a compound. This information includes the mass of the precursor ion, adducts, fragment ions, and retention time. For compounds that are not available as standards, in silico fragmentation data can also be used in the library, providing a valuable tool to identify novel psychoactive substances.

That is why the answer is UNIFI:

acquire and process complex high

resolution mass spectrometry

and chromatography data on one

platform. Get more information

from a single injection. Gain the

ability to routinely detect,

identify, confirm, and quantify

the presence of compounds in

a single analytical run.

UNIFI is the first and only

Scientific Information System

that controls all inlet, mass

spectrometer, data acquisition,

processing, and reporting

operations in a single informatics

platform – allowing you to easily

access all the tools necessary for

effective toxicology screening.

OPTIMIZED FORENSICTESTING REQUIREMENTS

With UNIFI, you can always

answer questions like: “What

is this compound?”, “Do these

compounds produce common

fragments?”, “Are these

compounds drug metabolites?”,

or “Are these compounds

structurally related?”.

Laboratories today are being

asked to work smarter, work

faster, and make the most of

existing resources.

Science driven by collective intelligence

This UNIFI view illustrates the identification of several compounds including Ketamine, MDMA, Benzoylegonine, and 4-Methylethcathinone by using retention time, mass of parent and diagnostic fragment ions. More detailed information on a specific compound (Ketamine) is displayed by a single mouse click. Time aligned chromatograms of fragment and precursor ions, combined with the measured mass result in a confident identification.

FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION with UNIFI

This chromatogram shows compounds (inverted peaks in blue) that have been identified using the UNIFI Toxicology Scientific Library of over 1,000 compounds. A peak eluting at 5.11 minutes did not match any compounds in the library, however, this peak can be automatically further investigated using the powerful discovery tool workflows in UNIFI.

A key advantage of UNIFI is the

built in discovery tools that

facilitate the detection and

identification of emerging drugs

and unexpected compounds. The

discovery tool highlights peaks in the

chromatogram that have not been

identified by the targeted workflows

in UNIFI. These peaks can then be

automatically investigated using

derived elemental compositions

and comparison with precursor and

fragment ion data accessible in

online libraries.

With UNIFI, laboratories can now

meet the increasing demands

to identify expected as well as

unexpected, compounds in a

sample – allowing scientists to

see those that are of immediate

concern and interest, and beyond.

This is where the UNIFI Discovery

Workflows and Toxicology Scientific

Library become an invaluable

asset – effectively functioning

as an expanding repository for

scientific knowledge, constantly

improving the efficacy of future

analyses, and building a historical

record of analyses. This allows for

retrospective interrogation of data.

The UNIFI advantageUNIFI SCIENT IF IC INFORMATION SYST EM, F IRST OF IT S K IND – UNIQUELY WAT ERS

■■ Reliably detect, quantify, and

report the presence of drugs and

other compounds of interest,

minimizing both false positive

and false negative results

■■ Identify expected and unexpected

compounds with the UNIFI

Toxicology Scientific Library

and unique discovery and

investigative tools

■■ A next-generation solution built

upon proven, category-leading

Waters technology

Results you can rely on with even the most challenging samples

The Forensic Toxicology Screening Application Solution with UNIFI delivers the sensitivity, reproducibility, selectivity, and ease-of-use

necessary to perform comprehensive screening on complex biological samples to identify illicit drugs and other toxicants of interest.

Now, for the first time, you will be able to reliably report the presence or absence of toxicological compounds of interest, easily streamline

workflows, and increase the speed of analysis for complex matrices using the scientific library functionality and flexible reporting templates.

Workflows – customized to maximize usability

■■ Pre-defined toxicology

workflows simplify

data review

■■ UNIFI enables both

qualitative screening and

quantitative workflows

■■ Workflows can be

personalized and saved

depending on user

and application

■■ Allows users to quickly

focus on samples that

may require additional

interpretation

■■ Intuitive discovery

and investigation

tools enable the

identification of

compounds that are not

present in the library

Comprehensive exact mass toxicology library

■■ Combination of the

accurate mass of parent

and diagnostic fragment

ions and retention time

reduces false positives

■■ Well characterized library

that has been evaluated

by leading toxicology

laboratories around

the world

■■ Includes a method

specifically optimized to

detect compounds that

are suited to analysis in

negative ion mode such as

cannabinoids, diuretics,

and barbiturates

■■ Includes emerging

designer and synthetic

drugs – new compounds

can be added easily

to the library

Workgroup – data security and traceability

■■ Best-in-class data

security and traceability

with audit trails

■■ Workgroup environment

eliminates the need to

generate or transfer

multiple copies of data

■■ Saves time and reduces

transcription errors

■■ Latest methods, libraries,

and data templates

accessible to all

■■ Single UNIFI informatics

platform that controls

UPLC inlet, mass

spectrometer functions,

data acquisition,

processing, and

report generation

Routine fragment ion analysis – MSE

■■ Improves data confidence

■■ Requires no method

development

■■ Provides all data in

one run, no need for

sample reinjection

■■ Enables retrospective

analysis, which aids

the detection of novel

psychoactive substances

3D componentization

■■ Improved peak detection

■■ Reduces false positives

■■ Lower level peaks detected

with confidence

FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION with UNIFI

Not just an application solution – a total solution

The sensitivity, specificity,

mass accuracy, and resolution

that can be achieved with the

Waters ACQUITY UPLC I-Class

System coupled to the Xevo

G2-XS QTof makes this LC-MS

application solution ideal for

toxicological screening.

By exploiting the capabilities

of the Xevo G2-XS QTof and the

sophisticated library searching

and compound elucidation

software tools in UNIFI, it is now

possible to identify both expected

and unexpected toxicants that

may be present in a sample.

In addition to providing the most

powerful and comprehensive

screening solution available

today, the UNIFI solution can also

be used for quantitative analysis.

The Waters Forensic Toxicology

Application Screening

Solution with UNIFI is the most

comprehensive screening

solution available today.

The solution sets new

standards for targeted

and non-targeted screening.

With the recent emergence of

novel psychoactive substances

and designer drugs, this

comprehensive solution now

provides laboratories with a

powerful tool to detect and

identify these compounds.

The discovery workflow demonstrates identification of a compound for which data is not available in the UNIFI Scientific Library. The UNIFI discovery tool enables elemental compositions of unknown compounds to be determined and searched against online libraries. Predicted fragment ions generated from online databases are compared to the observed fragment ions. This is a valuable tool for new emerging compounds for which detailed information is not available.

Waters, The Science of What’s Possible, Xevo, UNIFI, UPLC, and ACQUITY UPLC are registered trademarks of Waters Corporation. Q-Tof is a trademark of Waters Corporation. All other trademarks are the property of their respective owners.

©2015 Waters Corporation. Printed in the U.S.A. August 2015 720004830EN LM-KP

www.waters.com/forensics

Waters Corporation 34 Maple Street Milford, MA 01757 U.S.A. T: 508 478 2000 F: 508 872 1990 www.waters.com

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