布鲁克代谢组学光谱库

Mass spectral libraries containing relevant endogenous and exogenous metabolites enable you to match to experimental MS/MS spectra for automatic dereplication. The number of compounds contained in these spectral libraries is an important factor and has continuously grown over recent years, enabling the identification of an increasing number of known metabolites.

This is reflected for example by the new version of theBruker MetaboBASE^®个人图书馆3.0。它包含：

• 除内源性和外源性代谢物外，还衍生出源自众所周知的Metlin（*）化合物库的MS/MS光谱，包括众所周知的Metlin（*）化合物库，包括二肽和三肽，用于研究生物系统中发生的变化。这些数据已在QTOF仪器上获取。Bruker QTOF Instruments已获得了14,000多个数据。
  
• In-silico generated MS/MS spectra for more than233,000种化合物in this library, paving the way for a faster tentative identification of relevant targets which are not yet available as pure reference standards.
  

The Bruker MetaboBASE^®个人图书馆3.0由著名的Gary Siuzdak教授和Paul Benton博士提供。

*Metlin™是Scripps研究所的商标。

注意：布鲁克metabobase^®个人图书馆3.0仅由MetaboScape^®4.0更高。

It is not only the number of spectra that matters, though also the quality of the data contained in the libraries, which is highly important for confident identification.
All spectra contained in theBruker HMDB Metabolite Library 2.0是手动检查去除嘈杂的光谱和污染物峰。校正前体和片段离子的质量以匹配理论质量值和同位素模式分布。

该光谱库的第二个版本比6000 MS/MSspectra for more than800 compoundsselected from the Human Metabolome Data Base (HMDB) plus Retention time information. Data for the Bruker HMDB Metabolite Library 2.0 was acquired using pure reference standards. All compounds were measured on an impact series QTOF high-resolution mass spectrometer using 5 different collision energy levels.

保留时间信息对于相反的相位LC，大约600个代谢产物增加了进一步的正交信息，以增加对鉴定在例如尿液，血液和其他生物流体中的代谢产物的信心。

TheT-Rex洗脱代谢组学：RPis a dedicatedReversed-PHase LC列套件，用于将匹配的保留时间匹配到Bruker HMDB代谢物库2.0中的相应值。它还包含用于LC-MS/MS数据采集的方法和标准操作程序（SOP），并且是完整的一部分

T-Rex LC-QTOFsolution for simplified non-targeted metabolomics.

The Bruker HMDB Metabolite Library is exclusively provided by Bruker and was generated in collaboration with Prof. Liang Li and Prof. David Wishart and their teams at the University of Alberta, Canada.

Spectra were created using commercial standards and putatively identified metabolites found in the model legume plant, Medicago truncatula. This enables identification of metabolites in plants and food research.布鲁克·萨姆纳元代表酶^®Plant Libraries还包含228个光谱，用于由MS和NMR鉴定的84种化合物。

最近在Bruker Timstof仪器上获取的150多个化合物的碰撞横截面（CCS）值的最新添加可以匹配来自被困的离子移动性分离的正交信息。除了前体质量和同位素模式，保留时间和MS/MS光谱外，还允许基于CCS值鉴定化合物。光谱库包含在多个碰撞能量中获得的光谱，并以ESI负值模式获得。对于大多数化合物分子式，提供 *.mol格式，Inchi和笑容的结构。

TheBruker Nist 2020质谱库is a product of the National Institute of Standards and Technology (NIST), redistributed by Bruker. The library contains the complete NIST package and covers compounds from Marbofloxacin antibiotic, Naphthalene E&L, APCI, Luteolin glucoside flavone, Retinoic acid metabolite, Fuc-GM1(d18:1/16:0) glycolipid, and more. It is subdivided into several spectral libraries:

• NIST/EPA/NIH质谱库：此版本包含350,704个电子电离（EI）光谱（306,643种化合物，43,774重复光谱） - 比NIST17的增加39,729种化合物的增加39,729种化合物
• The Gas Chromatography Retention Index and Methods Library: This contains 447,289 retention indices (RI) values for 139,382 compounds, an increase of 40K compounds. Further 114,629 compounds with both RI & MS are included
• 小分子的NIST串联质谱库：其中包含来自30,999个化合物的185,608个前体离子的1,320,389个光谱

代谢组由覆盖宽动态范围的小分子的复杂混合物组成。随着可检测物质的数量继续增加，包括哺乳动物，微生物和植物性内源性和外源代谢产物，鉴定对于完全了解代谢组数据的生物学环境至关重要。

Therefore, the annotation of previously described known target metabolites, known as dereplication, becomes critical and must be both automatic and conclusive.
只有在置信度很高的情况下，才能在生物环境中获得有意义的见解。通过匹配存储在包含相关内源和外源代谢物的数据库和光谱文库中的不同标准来获得这种置信。

Information which can be derived from high quality LC-MS/MS data acquired on your BrukerQTOF仪器并与光谱库匹配以确定自信的识别，包括准确的前体质量和同位素模式，MS/MS光谱和保留时间信息以及CCS值。MetaboScape^®enables matching this information according to user definable threshold levels. The graphical Annotation Quality “AQ” representation enables the analyst to readily evaluate their confidence for each annotation automatically generated in MetaboScape^®.

在完全集成的代谢中支持了几个互补的光谱库^®workflow solution for automated and positive identification of known compounds. These metabolite libraries include Bruker HMDB Metabolite Library, Bruker MetaboBASE^®Personal Library, Bruker MetaboBASE^®植物图书馆, Bruker NIST Spectral Library, and further public as well as custom libraries.

These spectral libraries are stored on your PC, providing local search capabilities to provide both performance and throughout and to eliminate privacy concerns.

For the identification of metabolites, all available information needs to be collected. This includes the comparison of fragment spectra from pure standards to acquired spectra from Metabolomics samples. The specific fragment masses and intensity distribution contribute valuably to metabolite identification.

使用光谱库内容使用MetaboScape^®软件or布鲁克数据分析(unless not otherwise noted). Both run on local PCs and provide private search capabilities. Additionally, both software solutions are designed to createcustom librariesof proprietary compounds, and to export them to an ASCII format. This allows共享图书馆具有开源格式的同事。

Building own MS/MS spectral libraries is easily possible with the Bruker library editor. Extend the coverage of existing compound spectra or complement existing information with further reference measurements from e.g. varying collision energies. Library spectra measured at multiple collision energies ensure the automatic and high confidence identification of a wide range of metabolites.