TargetScreener HR

          TargetScreener HR – The comprehensive screening solution for complex samples

          Getting it right first time

          Analysing complex food/water samples for drugs, pesticides, mycotoxins etc. or equally challenging human or animal urine analysis samples for poisons or drugs is a demanding application. TargetScreener HR is a powerful solution based upon accurate mass analysis and highly curated databases (over 2,000 compounds) to ensure reporting false positives (or false negatives) is minimized. Obtaining highly accurate quantitative data is also assured with TargetScreener HR.

          TargetScreener HR is a complete solution covering the analysis of drugs, pesticides, PCP's et cetera which may be found in a variety of complex matrices such as food, saliva, urine, serum or environmental samples.  The solution is based upon accurate mass measurements with a Bruker QTOF system being at the centre. Added to the powerful mass spectrometer system are all components and integrated software algorithms, methods, columns and databases to allow it to work ‘out of the box’.

          TargetScreener Workflow
          Schematic of Bruker TargetScreener workflow

          Typically, several hundred or thousand compounds can be screened in a single analysis with simultaneous quantitation. Hence TargetScreener is the premier solution for applications such as pesticides or other contaminants in food, animal feed or water.

          When applied to forensic analysis, it is equally powerful for urine analysis or serum analysis for poisons/drug screening, workplace control for illicit drugs and doping control.

          Version 4.0 adds several key capabilities to the TargetScreener HR solution:

          • Flexibility of using both targeted and non-targeted workflows in routine and research environments
          •  Power to confidently answer questions “what else is in the sample?” and “what is the difference between samples?” with non-targeted data acquisition, analysis, and retrospective data mining
          • Adaptability of employing both LC and GC separations and switching between UHPLC-QTOF and GC-APCI-QTOF workflows interchangeably
          • Expanded database of drugs, pesticides, and environmental pollutants for both LC and GC workflow
          • New database for water analysis with nearly 400 entries covering all compounds required by the European regulations

          Key Reasons for Implementing TargetScreener HR

          Using TargetScreener HR means that within the analytical run time of 20 minutes the system collects ‘all of the data, all of the time’ thus providing retrospective and unknown identification capabilities. Hence, if previously run samples are required to be screened for new compounds of interest then a simple operation allows this without the need to reinject the sample.

          The highly curated large database provides the highest chance of eliminating false positive and false negative rates by using resolution, accurate mass, isotopic patterns, adducts and bbCID fragmentation patterns and comparing to the acquired data. The system is also highly sensitive and quantitative for use in food safety or drugs of abuse work and required legal limits of detection.

          TargetScreener HR is extremely powerful for in-depth, investigative screening and quantitation as well as retrospective data mining.

          TargetScreener HR - Proven to Minimize False Positives

          The importance of using all information to eliminate false positive and false negative identifications to achieve unambiguous identifications cannot be over-stressed.

          Reliance on precursor accurate mass and retention time alone can lead to a high number of false positive/negative results.

          Mass spectra also contains very informative isotope patterns and characteristic fragmentation patterns and by utilizing the full data content available, false positives and false negatives are essentially eliminated.

          Such an extensive data set can be obtained by using Broadband CID (bbCID) data acquisition scan mode to continuously generate high resolution accurate mass parent ion, true isotope pattern intensities and fragment qualifier ions throughout the experiment.  Combining all these data and adding retention time information means false positive detections are practically eliminated, delivering maximum confidence in your screening result.

          During the screening process, the QTOF mass spectrometer rapidly and continuously cycles between low collision energy (TOF-MS) and elevated collision energy (bbCID) MS/MS, resulting in the seamless collection of accurate mass precursor and fragment ion data in a single analysis.

          At the heart of the TargetScreener solution is the exact mass pesticide database. In addition to high resolution monoisotopic precursor ion masses and retention time data, the database also contains up to ten high resolution diagnostic qualifier ion information, comprising of accurate mass bbCID fragments and 'in source' fragment ions as well as adduct and isomer information.

          High resolution XIC traces for qualifier ions unambiguously differentiate isomeric pesticides prometryn and terbutryn
          High resolution XIC traces for qualifier ions unambiguously differentiate isomeric pesticides prometryn and terbutryn (click to enlarge)
          Snapshot of the PesticideScreener accurate mass and retention time database
          Snapshot of the TargetScreener HR accurate mass and retention time database

          Intelligent Data Review utilizing ‘exception based’ algorithms

          Data processing for screening and quantitation is powered by TASQ (Target Analysis for Screening and Quantitation) software. TASQ intelligently uses the diagnostic qualifier ions to reduce false positive detections, bringing a new level of confidence to screening workflows.

          For total confidence in the results, four dimensions of confirmation are used in the TargetScreener HR workflow

          • Parent ion or adduct exact mass
          • Retention time
          • Isotopic pattern fidelity
          • Exact mass of fragment qualifier Ions

          Color coded screening results are easily reviewed in either a sample centric or analyte centric fashion as desired by the analyst. Once reviewed, qualitative and quantitative sample reports are then easily generated.

          TargetScreener detects 'all of the ions, all of the time' in full scan MS and MS/MS modes without compromising sensitivity or resolution which results in a dataset that is complete and unrestricted. The diagnostic qualifier ions can then be used as a part of an enhanced confirmation criterion to eliminate false positive findings as well as delivering unambiguous ID's for co-eluting isobaric drugs.

          TargetScreener HR – exceeding MRL's in food analysis and water analysis

          Analyzing complex body fluids for the presence of drugs and/or toxicants together with their associated metabolites is a challenging application especially when ‘getting it right first time’ is of major importance.  TargetScreener HR is designed to meet these challenges and either accurately report which drugs/toxicants are present in the sample, or if no matches are found in the database, then provide several key pieces of analytical data and information to give the best chance of elucidating an identification.

          TargetScreener HR - Get the Full Picture

          TargetScreener HR is designed specifically for use with Bruker QTOF mass spectrometers to enable comprehensive targeted forensic screening and clinical screening, confirmation and quantitation of drugs and other toxicants in human body fluids. The solution is highly automated and hence minimizes method development time for toxicological screening.

          Chromatographic overlay of bbCID
          a) Chromatographic overlay of bbCID qualifier(QI) ion traces.
          b) bb CID spectra, Qualifier Ions circled in green.

          At the heart of the TargetScreener HR is a high quality forensic database of over 2,000 compounds of forensic relevance. The high resolution (HR) database includes exact mass data for parent ions, adducts, fragment ions as well as isotopic pattern and retention time information delivering maximum confidence in the end result and with a total injection to injection analysis time of 20 minutes. For added flexibility, users can easily add new compounds to the HR-MS database as they become available, futureproofing the investment for years to come and providing the ability to undertake retrospective analysis on previously analyzed samples.

          This latter point is particularly pertinent given the explosion in the number of new synthetic cannabinoids hitting the drug scene.  Using a standardized protocol, new drug substances can be easily added to the database.  Given that TargetScreener HR collects ‘all of the data, all of the time’, all data files contain all the information required to retrospectively re-screen a previously analyzed sample when new compounds have been added to the database. 

          Should a positive id still not be achieved, the mass spectra of an unknown peak will contain pseudo molecular ion accurate mass information, true isotopic ion (TIP – registered trade mark) for elemental composition and accurate mass fragment ions thus allowing the best chance of elucidating a chemical structure.

          Furthermore, significant advances within Bruker’s OTOF instruments have resulted in systems which are both very sensitive and possess a large linear dynamic range in their response thus making them eminently suitable for quantitative studies. 

          Collectively, these benefits make TargetScreener HR the most powerful tool for in-depth forensic analysis.

          Broadband CID (bbCID) data acquisition
          Broadband CID (bbCID) data acquisition differentiating two isomeric synthetic cannbinoids, JWH-122 and JWH-019.
          Their unique bbCID qualifier ions (highlighted in the green boxes) are used for unambiguous identification.

          TargetScreener HR – exceeding MRL's in food analysis and water analysis

          Automated workflows to exceed MRL limits

          Analyzing for food contaminants to levels which meet regulatory MRL’s in a wide variety of complex matrices is a challenge which TargetScreener HR excels at.  Food analysis and water analysis often present similar challenges in that compound classes such as pesticides and hormones are frequently encountered. The power within TargetScreener HR handles such challenges with ease.

          Pesticide analysis and food contaminants screening

          Using pesticides to reduce crop damage and to increase horticultural productivity has been implemented on a global scale for many years and, due to their toxicity, the potential migration of these chemicals into the human food and water supply chains presents considerable health concerns. Therefore, the maximum residue level (MRL) permitted for pesticides in food; feeds and water are strictly controlled by local and international regulatory bodies.

          TargetScreener HR is specifically designed to deal with these challenges by ensuring that during data acquisition, all compounds eluting from the UPLC column have molecular ion data and fragmentation spectra acquired all of the time. Hence no compound is missed. This is achieved by rapidly cycling between different scan modes to ensure a seamless collection of precursor and fragment ion data in a single dataset.

          Such a dataset contains pseudo molecular ions, adduct ions, fragment ions and isotopic pattern together with their retention time. All this information is used by the database to provide enhanced levels of compound identification and hence dramatically minimize the potential for false positive of false negative results.  Measurement of the precursor accurate mass and retention time alone can lead to a high number of false positive results, particularly with complex matrices such as QuEChERS extractions.

          Reduce false positive detections.
          Illustrating the accumulation of retention time and qualifier ion information to reduce false positive detections.

          All detected compounds can then be quantified against their maximum residue levels (MRL) and reports generated with a high level of confidence.

          Using TargetScreener HR allows over 2000 compounds to be accurately screened and quantified in water and food analysis ensuring the presence of contaminants are accurately reported.