Welcome to the NMR metabolomics database of Linkoping, Sweden (MDL)

This is an on-line database and publically accessible depository that is dedicated to the omics of small biomolecules. It is intended to facilitate access to nuclear magnetic resonance (NMR) parameters of small metabolites in liquid phase (aqueous solutions only).

Primarily it is meant to include metabolites that characterize the primary cellular metabolism in the biosphere (animals, plants, fungi etc), although to some extent it also includes small metabolites that belong to secondary metabolism.

NMR parameters such as chemical shift, multiplicity, isotope are accompanied by acquisition parameters such as the field strength, temperature and pH. Data originate from unpublished as well as published investigations in the scientific literature. Interested scientists are cordially invited to contribute to the database.
How to reference MDL

Please reference MDL in your publications as

Lundberg, P., Vogel, T., Malusek, A., Lundquist P.-O., Cohen, L., Dahlqvist, O. (2005) MDL - The Magnetic Resonance Metabolomics Database (mdl.imv.liu.se), ESMRMB, Basel, Switzerland.

SEARCH, allows the user to search in the database based on many different criteria at several levels of priority.

GRAPH allows the user to plot symbolic spectra of the selected metabolite at selected conditions. The spectra include 1D spike spectra, HMQC, HMQC-TOCSY, DQF-COSY, and TOCSY.

COMPARE allows the user to compare own experimental data with those in the database. The suggested metabolites are listed in order of likelihood.

SUBMIT allows NMR scientists working in the field of metabolomics to also deposit data. These will be critically reviewed by the MDL scientific committee prior to their inclusion in MDL.

N.B., when submitting data please note that these will be accepted only when the details provided are sufficiently complete. This includes at least all fields marked with a *. Literature details as well as sample type (liver, white matter, reference sample, etc) must also be complete.
For unpublished data please communicate example data (such as FIDs or spectra) to the projectleader so that the quality of the data can be judged more easily.

The support of this project by the University of Linkoping, as well as the University Hospital of Linkoping is gratefully acknowledged. Financial support from other sources is kindly requested and selected sponsors are therefore welcome (Gold, Silver and Bronze support levels are available).

Some publications with carbon-13 NMR data are:

W.A. Bubb, L.C. Wright, M. Cagney, R.T. Santangelo, T.C. Sorrell, P.W. Kuchel Heteronuclear NMR studies of metabolites produced by Cryptococcus neoformans in culture media: Identification of possible virulence factors. Magn Reson Med, 42 (1999) 442-453.

R. E. London 13C labeling in metabolic regulation studies. Progr. NMR Spec. 20 (1988) 337-383.

K. R. Halliday, C. Fenoglio-Preiser, L. O. Sillerud, Differentiation of human tumours from non-malignant tissue by natural abundance 13C NMR spectroscopy. Magn. Reson. Med. 7 (1988) 384-411.

P. Lundberg, H. Vogel, H. Ruderus, Carbon-13 and proton NMR studies of post-mortem metabolism in bovine muscles, Meat Sci. 18 (1986) 133-160.


A reference that is particularly useful for the study of phosphorus metabolites including their pH dependence is

P.-M. L. Robitaille, P. A. Robitaille, G. G. Brown, G. G. Brown, An analysis of the pH-dependent chemical shift behaviour of phosphorus-containing metabolites, J. Magn. Reson. 92 (1991) 73-84.
Proton NMR

The following publications characterizes brain and blood metabolites:

V. Govindaraju, K. Young, A.A. Maudsley, Proton NMR chemical shifts and coupling sonstants for brain metabolites. NMR Biomed. 13 (2000) 129-153.

N. S. Agar, C. D. Rae, B. E. Chapman, P.W. Kuchel, 1H NMR spectroscopic survey of plasma and erythrocytes from selected marsupials and domestic animals of Australia. Comp Biochem Physiol, 99 (1991) 575-597.
Refs by Fan 1996

Some the most complete references in the field are

T. Fan, Metabolite profiling by one- and two-dimensional NMR analysis of complex mixtures, Progr. NMR Spec. 28 (1996) 161-219, and

T. Fan, Recent advances in profiling plant metabolites by multinuclear & multidimensional NMR, in NMR in plant biology, (Eds. Y. Shachar-Hill, P.E. Pfeffer) (1996) 181-254.

The latter contains the most updated tables.

Priveleged users may now approve and modify submissions on the admin page.