Standards and Data Formats

Nomenclature and macromolecular residue references

Experimentally defined standards

NMR-STAR

Publications describing the STAR format

  • Hall, S. R.,
    "The STAR File: A New Format for Electronic Data Transfer and Archiving",
    J. Chem. Inf. Comput. Sci. 31, 326-333 (1991).
    DOI: 10.1021/ci00002a020
  • Hall, S. R. and Spadaccini, N.,
    "The STAR File: Detailed Specifications",
    J. Chem. Inf. Comput. Sci. 34, 505-508 (1994).
    DOI: 10.1021/ci00019a005
  • Hall, S. R. and Cook, A. P. F.,
    "STAR Dictionary Definition Language: Initial Specification",
    J. Chem. Inf. Comput. Sci. 35, 819-825 (1995).
    DOI: 10.1021/ci00027a005
  • Allen, F. H., Barnard, J. M., Cook, A. P. F., and Hall, S. R.,
    "The Molecular Information File (MIF): Core Specifications of a New Standard Format for Chemical Data",
    J. Chem. Inf. Comput. Sci. 35, 412-427 (1995).
    DOI: 10.1021/ci00025a009
  • Spadaccini, N. and Hall, S. R.,
    "Extensions to the STAR File Syntax"
    J. Chem. Inf. Model., 52 (8), 1901-1906 (2012)
    DOI: 10.1021/ci300074v
  • Spadaccini, N., Castleden, I. R., du Boulayand, D. and Hall, S. R.,
    "dREL: A Relational Expression Language for Dictionary Methods"
    J. Chem. Inf. Model., 52 (8), 1917-1925 (2012)
    DOI: 10.1021/ci300076w

Other data formats

IUPAC recommendations

  • IUPAC Recommendations 1997
    R. K. Harris, J. Kowalewski, and S. C. De Menezes;
    "Parameters and Symbols for use in Nuclear Magnetic Resonance", Pure & Appl. Chem. 69, 2489-2495 (1997).
    DOI: 10.1351/pac199769122489
  • IUPAC Recommendations 1998
    J. L. Markley, A. Bax, Y. Arata, C. W. Hilbers, R. Daptein, B. D. Sykes, P. E Wright, and K. Wüthrich;
    "Recommendations for the Presentation of NMR Structures of Proteins and Nucleic Acids", Pure & Appl. Chem. 70, 117-142 (1998).
    DOI: 10.1351/pac199870010117 (PDF)
  • IUPAC Recommendations 2001
    R. K. Harris, E. D. Becker, S. M. Cabral de Menezes, R. Goodfellow, and P. Granger;
    "NMR nomenclature. Nuclear spin properties and conventions for chemical shifts", Pure & Appl. Chem. 73, 1795-1818 (2001).
    DOI: 10.1351/pac200173111795
  • IUPAC Recommendations 2008
    R. K. Harris, E. D. Becker, S. M. Cabral de Menezes, P. Granger, R. E. Hoffman, and K. W. Zilm;
    "Further Conventions for NMR Shielding and Chemical Shifts", Pure & Appl. Chem. 80, No. 1, 59-84 (2008).
    DOI: 10.1351/pac200880010059 (PDF)