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TargetScreener HR – 应对复杂样品的全面筛查方案

初次使用也能成功

复杂的食品/水样本中药物、农药、真菌毒素等的分析,或是人及动物尿液样本中的毒物或药物的筛查分析,向来都是一项挑战性很高的应用。TargetScreener HR是一个功能强大的目标物筛查解决方案,它基于精确质量测定和精准的数据库(超过2000个化合物),可以尽量降低假阳性(或假阴性)的结果。TargetScreener HR也可以同时获得准确的定量数据。

TargetScreener HR是一个完整的目标物筛查解决方案,适用于包括药物、农药、PPCP(药物和个人护理产品)等的筛查分析,TargetScreener HR可以应对各种复杂的基质,如食物、唾液、尿液、血清或环境样本。TargetScreener HR的核心是Bruker QTOF得到的精确质量的数据。除了强大的质谱系统外,所有的附件和集成的采集方法,数据处理方法、和数据库都能让TargetScreener HR “开箱即用”。

TargetScreenerHR Workflow 300px

通常,在一次分析中需要同时对几百甚至几千个化合物进行筛查和定量。因此TargetScreener是在食品、动物饲料或水中进行农药或其他污染物分析的首选解决方案。

当应用于法学医分析时,TargetScreener同样适用于尿液或血清样本中毒物/药物的筛查实验,以及工作场所中非法药物和兴奋剂管控。

最新版本的TargetScreener HR 4.0增加的几项关键功能:

  • 在常规和研究环境中灵活使用靶向和非靶向工作流程
  • 通过非靶向数据采集、分析和回顾性数据挖掘,自信地回答“样本中还有什么?”和“样品之间有什么区别?”
  • 结合LC和GC分离能力,系统配置可以在UHPLC-QTOF和GC- APCI - QTOF工作流程之间的自由切换
  • 药物、农药和环境污染物数据库进一步扩展,涵盖LC和GC工作流程
  • 新的水质分析数据库,包含近400个条目,涵盖欧洲法规要求的所有化合物

选择TargetScreener HR的主要原因

使用TargetScreener HR意味着在20分钟的分析时间内,系统收集“所有的时间内的所有的数据”,从而提供回顾性信息和对未知化合物的定性能力。因此,如果先前已经做过数据采集的样品需要筛查新的化合物,无需重新采集数据,只需要简单的数据处理即可完成。

精准而全面的数据库提供高分辨精确质量、保留时间、同位素峰型、bbCID碎片等信息,通过与采集的数据进行比较,最大程度地消除假阳性和假阴性结果。该系统的高灵敏度和定量能力还适用于那些具有法定检测限量的领域,如食品安全或滥用药物的分析。

TargetScreener HR在定性筛查和定量分析以及回顾性数据挖掘方面非常强大。

TargetScreener HR-有效减少假阳性结果

综合所有信息来消除假阳性和假阴性结果,从而实现准确定性。这一目标的重要性不言自明。

如果仅依赖母离子的精确质量和保留时间就有可能导致大量假阳性/假阴性结果。

而综合高分辨质谱图所包含同位素峰型和特征碎片等信息,可以基本上消除假阳性和假阴性结果。

TargetScreener在整个实验过程中,通过使用宽带CID (bbCID)数据采集模式,可以得到全部的母离子,真实同位素峰型和定性碎片离子信息。结合所有这些数据以及保留时间信息可以有效地消除假阳性结果,从而最大限度地提高您对筛选结果的信心。

在筛查过程中,QTOF在低碰撞能(TOF-MS)和高碰撞能(bbCID MS/MS)之间快速、连续的循环切换,在一次分析中采集所有的精确母离子和碎片离子数据。

TargetScreener解决方案的核心是精确质量的农药数据库。除了高分辨、精确的母离子质量和保留时间信息外,该数据库还包含多达10个高分辨诊断离子信息,包括精确质量的bbCID碎片和“源内裂解”碎片离子以及加合离子和异构体信息。

XIC traces for qualifier
PesticideScreener accurate mass and retention time database

利用“基于异常”算法的智能数据浏览

筛查和定量的数据处理通过TASQ软件完成。TASQ智能地采用诊断离子来减少假阳性结果,使筛查结果更加可信。

在TargetScreener HR工作流程中,为了得到可信结果,采用了四个确认维度

  • 母离子或加合离子的精确质量
  • 保留时间
  • 同位素峰型
  • 精确质量的碎片离子


根据分析人员的需求,可以通过基于样品或基于分析物的方式显示筛查结果,利用不同颜色对筛选结果进行标注,更易于结果的浏览。浏览结束后,可轻松生成定性和定量报告。

TargetScreener在不影响灵敏度和分辨率的前提下,通过全扫描MS和MS/MS模式采集“所有的时间,所有的离子”,得到是一个完整且不受限制的数据集。其中的诊断离子作为定性依据的一部分,可以消除假阳性结果。诊断离子同时可用于共洗脱的同分异构药物的区分,。

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.

Fig.3 a Chromatographic overlay of bbCID qualifier QI ion traces b bbCID 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.

Fig.4 Broadband CID bbCID data acquisition differentiating two isomeric synthetic cannabinoids JWH 122 and JWH 019.

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.

Accumulation of retention time 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.