Metabolomics Solution

Several crucial steps are important for confidently identifying compounds relevant for dynamic metabolic processes; including sample preparation, data acquisition and data evaluation. Meaningful insights in a biological context can only be obtained if all of these workflow steps are controlled. To simplify and harmonize these, Bruker, in collaboration with Prof. Liang Li and his team at the University of Alberta, Canada, have developed the T-ReX^®LC-QTOF solution.

The first critical step innon-targeted metabolomicsis a reproducible sample preparation. Hence, Standard Operation Procedures (SOPs) for preparing typical clinical research samples, including urine and plasma, are provided as part of this metabolomics solution.

Acquisition of high quality LC-MS/MS data follows sample preparation in non-targeted metabolomics workflows, with the T-ReX^®LC-QTOF solution, no LC-MS/MS parameter optimization is required. To analyze large sample cohorts which require high retention time stability theElute UHPLCin combination with the dedicated T-ReX^®Elute Metabolomics-kit: RP is provided. The Reversed-Phase LC column kit enables matching of retention times to values in theBruker HMDB Metabolite Library 2.0. Theimpact IIfor MS/MS data acquisition uses optimized parameters and its robust performance is the basis for high quality data acquisition, enabling extensive profiling studies of complex samples.

Following data acquisition, theMetaboScape^®software provides streamlined data evaluation, enabling automatic and confident identification of relevant known compounds:

• Unique T-ReX^®3D feature extraction technology is the key to subsequent metabolite identification and statistical data evaluation. By automatically conducting parameter free retention time alignment and region complete extraction, all relevant information is extracted to enable confident metabolite identification and at the same time false negative rate in statistical analysis is reduced.

• TheBruker HMDB Metabolite Library 2.0as part of this metabolomics solution provides MS/MS spectra for >800 metabolites with retention time information for >600 relevant metabolites. The library is a prerequisite for confident identification of relevant markers.

• 内利科在布鲁克生成MS/MS SpectraMetaboBASE^®Personal Library 3.0enables tentative identification of relevant targets which are not yet available as pure reference standards.

• 注释质量（AQ）评分提供了快速概述，使每个注释参数有信心。

• 途径映射功能可以将已识别化合物的设置设置为生物环境。

磁共振质谱法（MRMS）的表型

UHPLC-QTOF-MS/MS分析启用了在表型背景下发现代谢组学的复杂混合物的深度代谢分析。通常，以阳性和负离子模式的方式将不同的LC方法和数据采集合并为成本；每个样本所需的时间。
磁共振质谱法（MRMS）极端分辨率通过省略耗时色谱法，可以加速现象学和发现代谢组学研究中样品吞吐量。流量注射分析（FIA）或基于MALDI的工作流程提供了对LC-MS分析不容易检测到的化合物的访问，并同时分析已知和未知代谢物。
For high-throughput needs, as typically encountered in phenomics research, UHPLC-QTOF-MS/MS analyses are complemented by MRMS aXelerate, an LC-free MRMS workflow solution which detects and generates molecular formulae for >1,000 medium-high level metabolites per sample and reveals many extra metabolites not seen in LC-MS, including polar compounds. MRMS analysis by FIA or MALDI provides high sample throughput for phenotyping of complex samples (e.g. urine and plasma extracts). The powerful data extraction by T-ReX^®2D inMetaboScape^®provides confidence in automatic annotation. This is achieved by mass accuracy of <0.2 ppm and mass resolution which can exceed >1 million and thus boosts isotopic fine structure fidelity.

在最新出版物中了解FIA-CASI-MRMS工作流程如何通过与人类代谢数据库匹配的2.6倍增加2.6倍来解决“黑暗代谢问题”的追求，并增加了IFS模式：一种增强的同位素精细结构方法，用于发现代谢组学中精确质量分析：FIA-Casi-FTMS