The spectral database is filled in with literature data and data of model carbohydrates structural research. The prediction accuracy strongly depends on how complete the matching part of the spectral database is. The database distributed with the program contains spectral characteristics for about 80 most common residues listed in the tables below.

Each entry in the spectral database contains the following information for each structural fragment described:
1. properties of the main residue in the fragment (monomer for the monomeric fragment, substituted residue for the dimeric fragment, residue at the branching point for the trimeric fragment):
   • which residue (reference to the entry in the residue database)
   • its anomeric configuration, if it may have anomeric forms
   • the presence or absence of the phosphate group at C-1
2. properties of the 1st substituent (for di- and trimeric fragments only):
   • the position of the main residue to which this residue is attached
   • the type of substituent: pyranose, furanose, alditol, non-carbohydrate
   • anomeric configuration, if it may have anomeric forms
   • the presence or absence of the phosphate group at C1
   • additional groups attached to C1 (none, carboxyl group, C-chain)
   • the type of substituter at C2 (-OH/-NH₂/deoxy)
   • the orientation of proton at C2 (axial/equatorial/unoriented or both)
   • the combination of absolute configurations of the 1st substituentand the main residue (DD/DL)
3. properties of the 2nd substituent (for trimeric fragments only):
   • the same properties as for the 1st substituent

Spectral database : sugars and alditols from penta- to hepta-

All amino-sugars are described as N-acetylated. As O-acetyl groups are attached to the polymer chain often non-stoichiometrically, so all the residues are described as non-O-acetylated and, therefore, de-O-acetylation has to be done prior to computer analysis by BIOPSEL.

Spectral database : other residues

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Last update: 2002      Home