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Metabolite Reference Database

The BBIOREFCODE 2 is a database containing currently spectra of 800 compounds which are typically found as metabolites in body fluids or as components in samples from food, feed and beverage analysis. In addition also a variety of typical contaminants  is contained.

AMIX Software provides powerful search algorithms to identify the compounds in the database in mixture spectra. This allows the assignment of unexpected signals in spectra from screening applications and the identification of the components.

Spectra are supplied at different pH values so that experimental conditions of mixture spectra and database can be matched for database search.

High Data Quality

All spectra supplied in the database are acquired at 600 MHz in aqueous solution under well defined conditions. Following the SOPs as for example used on the IVDr. The data is provided at up to 11 different pH values which allows a precise matching of the experimental conditions of the mixture spectra.

All spectra are cleaned-up (reviewable in history file, where every working step is listed) and fully assigned. They are stored in a special compressed format which reduces data volume dramatically and allows extremely fast search processes are well as simultaneous handling of large number of spectra.

Applications Gallery

Features

The NMR Data are acquired at 600MHz under well defined conditions. Proton Spectra are supplied at eleven different pH values from pH 3 to 8. For major pH 3, 5 and 7 2D spectra (JRES, COSY, TOCSY, HSQC and HMBC) are provided as well as 13C spectra for pH 3 and 7. All compounds are supplied with 3D-structure and the spectra are fully assigned. The data generation is a continuously on-going process. Once a database is installed it can be upgraded and extended with packages of new available compounds.

New

In June 2018 for the database for all pH-values BBIOREFCODE 2 a package of 50 new compounds was released. This database is now available with a total of 800 compounds.

 

 

Database and Usage

The current full database of the BBIOREFCODE includes 800 components. It consists of a basic package of 350, a major upgrade package of 150 and currently 5-6 minor upgrade packages of 50 compounds each. The packages can be purchased individually. Later upgrade with further packages is possible at any time.
For the usage of the database AMIX is required, but not included in the package. Existing AMIX installations can be used.

1D spectra at different pH values
1D spectra at different pH values demonstrating the strong variances in signal position.

Available packages

  • BBIOREFCODE2 data from all available pH values for various applications. Full database contains 800 compounds.
  • BBIOREFCODE2 pH3 spectra at pH3 only for food applications. Full database now with 700 compounds.
  • BBIOREFCODE2 pH7 spectra at pH7 only for bodyfluid applications. Full database now with 700 compounds.

New

Upgrade package 6 for compound 751 - 800 available for existing BBIOREFCODE2 as SHD011(A)-06.

Contained Data

Typically data is supplied for eleven different pH values from pH 3 – 8 in steps of pH 0.5. 2D Data at pH 3, 5 and 7, including COSY, TOCSY, JRES, HSQC and HMBC. Solubility and or stability of certain compounds may limit the acquisition of data to a certain pH range or prevent the supply of 2D and 13C data.

Licensing

To get the licenses for the usage of the BBIOREFCODE database go to www.bruker.com/service/support-upgrades/license-requests/nmr-license-requests.html

BRUKER BBIOREFCODE2 Database contains further NMR data (COSY, TOSY, ...), assigned and for up to 11 pH values (3 - 11)

Note: NMR data processed, contains only compound specific data. Signal from reference, solvents, impurities, ... removed.

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