FORENSIC TOXICOLOGY SCREENING
APPLICATION SOLUTION
Whether 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
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Determine the amount of toxicants present
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Perform targeted and/or non-targeted screening
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Detect and identify novel psychoactive substances (NPS) that are not available as pure standards
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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.
THE MOST INNOVATIVE SCREENING SOLUTION – EVER
A purpose-built collection of the best-inclass components for forensic toxicology
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.
OPTIMIZED FORENSIC TESTING REQUIREMENTS
Science driven by collective intelligence 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.
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.
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.
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
The UNIFI advantage 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.
UNIFI SCIENT IFIC INFORMAT ION SYST EM, FIRST OF IT S KIND – 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
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Identify expected and unexpected compounds with the UNIFI Toxicology Scientific Library and unique discovery and investigative tools
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A next-generation solution built upon proven, category-leading Waters technology
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.
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.
Routine fragment ion analysis – MS E ■■
Improves data confidence
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Requires no method development
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Provides all data in one run, no need for sample reinjection
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Comprehensive exact mass toxicology library ■■
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Enables retrospective analysis, which aids the detection of novel psychoactive substances ■■
3D componentization ■■ ■■
Improved peak detection
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Reduces false positives
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Lower level peaks detected with confidence
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
Workflows – customized to maximize usability
Workgroup – data security and traceability
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Pre-defined toxicology workflows simplify data review
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Best-in-class data security and traceability with audit trails
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UNIFI enables both qualitative screening and quantitative workflows
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Workflows can be personalized and saved depending on user and application
Workgroup environment eliminates the need to generate or transfer multiple copies of data
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Saves time and reduces transcription errors
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Latest methods, libraries, and data templates accessible to all
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Single UNIFI informatics platform that controls UPLC inlet, mass spectrometer functions, data acquisition, processing, and report generation
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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
FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION with UNIFI
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.
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.
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