QTOF

TargetScreener HR

TargetScreener提供可靠的,同时检测和定量多种不同矩阵中的多个目标

Turnkey solution

最低误报率

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QTOF

TargetScreener HR

Comprehensive
Several thousand compounds can be screened in a single analysis, covering drugs, pesticides, toxins, and environmental compounds.
Confident
基于四个关键组成部分:质量准确性,保留时间,诊断离子的检测和观察到的同位素模式,基于四个关键组成部分进行了自信分析。
In-depth
Methodology for data collection generates a unique depth and breadth of data, supporting routine retrospective analyses and non-targeted discovery screening.

Caractéristiques

TargetScreener HR

TargetScreener HR – The comprehensive screening solution

第一次做正确的
Analyzing complex food/water samples for drugs, pesticides or mycotoxins, or equally challenging human/animal urine, saliva, or serum samples for poisons or drugs, is a demanding application. TargetScreener HR is a powerful solution based upon accurate mass analysis with Bruker QTOF systems and highly curated databases (over 2800 compounds) to ensure reporting false positives (or false negatives) is minimized. Obtaining highly accurate quantitative data is also assured with TargetScreener HR.

Added to the powerful mass spectrometer system are TargetScreener HR integrated software algorithms, methods, columns and databases to allow it to work ‘out of the box’.

Bruker TargetScreener工作流的示意图

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.

仅依赖前体精确质量和保留时间会导致大量的假阳性/负面结果。

质谱还包含非常有用的同位素模式和特征性碎片模式,并且通过利用可用的完整数据内容,可以从本质上消除误报和假阴性。

这样一个广泛的数据集可以通过强g 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 with TargetScreener HR means false positive detections are practically eliminated, delivering maximum confidence in your screening result.

在筛选过程中,QTOF质谱仪在低碰撞能量(TOF-MS)和较高的碰撞能量(BBCID)MS/MS之间迅速,连续循环,从而在单个分析中无缝收集精确的质量前体和片段离子数据。。

目标屏幕溶液的核心是确切的质量农药数据库。除了高分辨率的单异位素前体离子质量和保留时间数据外,该数据库还包含多达十个高分辨率诊断预选赛ION信息,包括精确的质量BBCID片段和“源”片段“片段”片段以及加合物和ISOMER和ISOMER信息。

High resolution XIC traces for qualifier ions unambiguously differentiate isomeric pesticides prometryn and terbutryn

Snapshot of the TargetScreener HR accurate mass and retention time database

使用“基于异常”算法的智能数据审查
用于筛选和定量的数据处理由TASQ®(用于筛选和定量的目标分析)软件提供动力。TASQ®智能地使用诊断预选赛离子来减少误报检测,从而为筛查工作流带来新的信心。

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在完整的扫描MS和MS/MS模式下检测“所有离子,所有时间”,而不会损害灵敏度或分辨率,从而导致完整且不受限制的数据集。然后,诊断预选赛离子可以用作增强确认标准的一部分,以消除假阳性发现,并提供无歧义的ID,用于共同洗脱同质药物。

Avantages

TargetScreener HR

常规筛查和深入回顾性分析

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.

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
  • LC和GC工作流的药物,农药和环境污染物的扩展数据库
  • New database for water analysis with nearly 400 entries covering all compounds required by the European regulations

Applications

TargetScreener HR

TargetScreener HR in forensic markets

分析复杂的体液的存在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 view
TargetScreener HR专门用于与Bruker QTOF质谱仪一起使用,以实现人体流体中药物和其他有毒物质的全面靶向法医筛查和临床筛查,确认和定量。该解决方案是高度自动化的,因此可以最大程度地减少用于毒理学筛查的方法开发时间。

的核心TargetScreener人力资源是一个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.

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


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.

Targeting New Psychoactive Substances (NPS)
鉴于新的合成大麻素数量击中药物现场,使用标准化协议向HR-MS数据库添加新化合物的能力尤其相关。鉴于TargetScreener HR收集“所有数据,所有时间”,所有数据文件都包含回顾性重新屏幕的所有信息,当将新化合物添加到数据库中时,先前分析了先前分析的样品。

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.

此外,布鲁克(Bruker)的QTOF仪器中的重大进展导致系统既非常敏感又具有较大的线性动态范围,从而使它们非常适合定量研究。

总的来说,这些好处使Targetsscreener人力资源成为最强大的法医分析工具。

宽带CID(BBCID)的数据采集区分了两个异构体合成炮弹,JWH-122和JWH-019。它们独特的BBCID预选赛离子(在绿色框中突出显示)用于明确的识别。

TargetScreener HR – exceeding MRLs in food analysis and water analysis

Automated workflows to exceed MRLs
在各种复杂矩阵中分析符合调节性最大残留限度(MRL)水平的食物污染物是一个挑战,目标屏幕范围是HR擅长的。食品和水分析经常提出类似的挑战,在这种挑战中,经常遇到农药和激素等复合类别。TargetScreener HR内部的功率轻松应对此类挑战。

农药分析和食物污染物筛查
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 MRL permitted for pesticides in food; feeds and water are strictly controlled by local and international regulatory bodies.

TargetScreener HR是专门设计的,可以通过确保在数据采集期间,从UPLC柱中洗脱的所有化合物都具有分子离子数据和片段化光谱。因此,没有错过任何复合。这是通过在不同的扫描模式之间迅速循环来实现的,以确保单个数据集中的前体和片段离子数据的无缝集合。


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


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.

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

Using TargetScreener HR allows over2000 compounds to be accurately screened and quantified in water and food analysisensuring the presence of contaminants are accurately reported.

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Témoignages

"Whenever a more in-depth analysis is required in our laboratory, the TargetScreener is our go-to solution. Providing full scan and bbCID high resolution mass informa-tion, also allowing for fully retrospective data evaluation, it is ideally suited for cases dealing with ‘general unknown screening’. It is a valuable tool for identifying new psychoactive substances (NPS) and their metabolites, assisting with their structural elucidation and analytical characterization. The TargetScreener also proved to be very useful for comprehensive drug screening in alternative matrices, especially hair samples ."

弗莱堡大学法医医学研究所VolkerAuwärter博士教授