BBIOREFCODE
Bruker Biofluid Reference Compound Database

Metabolite Reference Database

The BBIOREFCODE 2 is a database containing currently spectra of nearly 1000 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.

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 extended content

In December 2023 a considerable extension for the BBIOREFCODE was released. The database for all pH-values BBIOREFCODE now contains 950, the version for pH 3 850 and the version for pH 7 contains 890 compounds.

New structure

From December 2023 the BBIOREFCODE databases are now also available with a new structure. The license for the databases is now also available with 1 year validity with a dramatically reduced price compared to the previous 15 year version. The license for the databases now contains all compounds, also new compounds which are released at a later stage.

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.

Database and Usage

The current full database of the BBIOREFCODE includes 950 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 4.0 is required, but not included in the package. Existing AMIX 4.0 installations can be used. The licenses are only available as codemeter licenses, therefore the database cannot be used with AMIX 3.x .

Available packages

• BBIOREFCODE2 with spectra from all available pH values for various applications. The database now is extended from 800 to 950 compounds
• BBIOREFCODE2 pH3 spectra at pH3 only for food applications. The database now is extended from 700 to 850 compounds
• BBIOREFCODE2 pH7 with spectra at pH7 only for bodyfluid applications. The database now extended from 700 to 890 compounds

New

• Licenses for the new full databases are available as:
  For the version with all pH as SHD099-01 (1 year) and SHD099-15 (15 year) version
  For the version with pH 3 as SHD399-01 (1 year) and SHD399-15 (15 year) version
  For the version with pH 7 as SHD799-01 (1 year) and SHD799-15 (15 year) version
• For upgrades of existing BBIOREFCODE installations check with BRUKER for Upgrade licenses. To the full database. The additional compounds are not available as separate, individual packages:
  SHDU099-15 BBIOREFCODE pH3-8 UPG 950 15Y
  SHDU399-15 BBIOREFCODE pH3 UPG 850 15Y
  SHDU799-15 BBIOREFCODE pH7 UPG 890 15Y
• The database now supplied for download (and no more on a DVD)

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.