发现更多的生物标志物
具有更高的信心
代谢®uses a unified workflow to process non-targeted analyses from Bruker's ESI & MALDI Imaging instruments, simplifying the number of steps and rapidly pinpointing and identifying biomarkers.
代谢®可以跨应用领域使用,包括发现代谢组学,脂肪组学,现象学,食品组织,环境和制药,并为用户提供灵活性,以支持从基本ID到高级统计的工作流程。
非目标分析的目的是确定特定生理状态或样本的特征的特征。由于没有单个工作流程来启用所有化合物的动态时间和空间指纹,因此有必要从互补平台中评估数据。代谢®addresses these needs by allowing for the evaluation of complementary data from both ESI and MALDI Imaging, as well as confidently assigning relevant markers in their biological context.
通过集成工具(例如基于精确的前体和片段质量(smartformula3d),搜索本地和公共数据库(CompoundCrawler),诸如分子公式确定(CompundCrawler),识别未知化合物的识别,例如分子公式确定。在计算机中fragmentation to match theoretical to measured MS/MS (MetFrag) and MS/MS bucket matching for the identification of chemically related compounds.
未知ID管道:
A)SmartFormula3D通过自动匹配准确的质量和同位素模式片段和前体信息,将可能的前体分子式可能限制为通常一个或几个候选者。
B) Query of candidate formula in local and public databases returns possible structure candidates.
C)在计算机中使用实现的MetFrag功能的碎片将理论碎片结构与测量的MS/MS峰和得分最有可能结构相匹配。
D)可选MS/MS Bucket matching enables to assign compounds with similar MS/MS spectra for identification of further possibly unknown but likely structurally similar compounds.
药物代谢产物的鉴定不仅引起了药物研究的极大兴趣,而且对代谢组学,现象学,外博学和非目标筛查工作流的兴趣越来越大。在这里,预计将发生药物或其他异种生物的代谢物,例如农药,有毒物质或麻醉品,这可能属于未鉴定的,所谓的黑暗代谢组化合物。
代谢®支持本地生物转化器1-based metabolite prediction for assignment of these metabolism products both from liquid samples and directly from tissue using the SpatialOMx workflow. Additionally, changes in time of these metabolites can be tracked and semi-quantified by using integrated time series plots.
([1] Djoumbou-Feunang等人; ChemInformatics Journal 2019,11:2)。
基于规则的注释例程®考虑到脂质物种标准倡议(LSI)指南,可以鉴定脂质物种。该脂质类(LC)注释工具避免了过度注释的风险,并简化了脂质特征的自动识别。
代谢®can calculate and visualize Kendrick Mass Defects, turning复杂的质谱信息into a组成图with参议员的积分聚类based on lipid specific同源重复单元(例如CH2)。可自定义的4D Kendrick质量缺陷图允许直观的脂质ID验证。提取特征的各种特征可以在4个维度(X轴,Y轴,色标和气泡尺寸)中绘制,从而允许使用多功能应用。
代谢组学和脂肪组学分析的主要要求是快速查明并确定因扰动或疾病而变化的化合物。匹配保留时间,前体质量,同位素模式和MS/MS光谱是获得复合注释置信度的常见标准。Pasef®关于timstof proprovides hundreds of MS/MS events per second, resulting in a greater depth of fragment coverage in single analysis. Additionally, PASEF®spectra benefit from ion mobility separation, therefore cleaner MS/MS spectra are obtained using an on-the-fly mobility filter. Each MS value is complemented with a collisional cross section (CCS) value to give a measure of the shape of the analyte, providing further confidence to ID.
和这个结合SCILS™实验室software, T-ReX² empowers the SpatialOMx-based non-targeted profiling for processing and annotation of features, including drug metabolites, lipids and glycans. For the first time, map analytes spatially using this unique combination of T-ReX³ and combine it with CCS-aware annotation of compounds to enable a higher confidence annotation of compounds acquired using MALDI Imaging on timsTOF fleX systems.
无色谱MRMS aXelerate workflow通过省略现象学研究中的耗时色谱法,提供了更高的样品吞吐量。可以通过LC-MS分析易于检测的化合物,从而允许靶向和非靶向代谢组学方法。T-Rex 2D在Metaboscape®中提取的数据为FIA MRMS数据的自动注释提供了信心。新型的Scimax MRMS系统可以显示出> 100万的质量分辨率,质量精度<0.2 ppm。超高的分辨能力使您能够使用同位素精细结构来实现元素组成的明确测定。这增加了非靶向代谢组学中复合ID的另一层置信度。
“最近,AQ概念与碰撞横截面值相辅相成。这使我们能够将Timstof Pro的非常可重现的CCS值测量纳入我们的代谢物识别工作流程中。”
"The performance of our new MRMS system has met and exceeded all our expectations across a variety of high end metabolic phenotyping challenges in molecular profiling, structure elucidation and imaging- and it is highly user friendly - every laboratory should have one!!"
“代理统计的客户服务器设置对我们来说是核心设施的理想选择,因为我们可以轻松地向许多用户提供对代谢组学数据的交互式访问。”
仅用于研究。不用于临床诊断程序。