Public databases of NMR spectra of low molecular weight metabolites must be constructed to remove the major bottleneck of metabolite identification and quantification in the analysis of metabolomics data. Two-dimensional (2-D) 1 H J-resolved spectroscopy represents a popular alternative to 1-D NMR methods, resolving the highly overlapped signals characteristic of complex metabolite mixtures across two frequency dimensions. Here we report the design, measurement and curation of, primarily, a database of 2-D J-resolved NMR spectra.Metabolites were selected based upon their importance within metabolic pathways and their detection potential by NMR, and prepared for analysis at pH 6.6, 7.0 and 7.4. Sixteen NMR spectra were recorded for each metabolite using a 500 MHz spectrometer, including 1-D and 2-D J-resolved spectra, different water suppression methods and different acquisition parameters. Some metabolites were removed due to limited solubility, poor NMR signal quality or contamination, and the final dataset comprised of 3328 NMR spectra arising from 208 metabolite standards. These data are housed in a purpose-built MySQL database (Birmingham Metabolite Library; BML-NMR) containing over 100 separate tables and allowing the efficient storage of raw free-induction-decays (FIDs), 1-D and 2-D NMR spectra and associated metadata. The database is compliant with the Metabolomics Standards Initiative (MSI) endorsed reporting requirements, with some necessary amendments. Library data can be accessed freely and searched through a custom written web interface (www.bml-nmr.org). FIDs, NMR spectra and associated metadata can be downloaded according to a newly implemented MSI-compatible XML schema.

Four-hundred-twenty-one Americans diagnosed as having Burkitt's lymphoma (BL), 409 from the United States, were studied by the American BL Registry to obtain information about the cause and control of this disease. Of these 421 cases, 256 were confirmed by our pathologists as being morphologically indistinguishable from African BL, A relationship between age and organ involvement was observed; cervical lymph nodes, ileum, and nasopharynx were initial sites of involvement primarily in younger patients. Although the Epstein-Barr virus (EBV) was less frequently associated with American BL than African, a high antibody titer to the EBV capsid antigen was associated with a more favorable prognosis. American BL resembled African BLs time-space clustering, male predominance, and excellent response to chemotherapy. Unlike African BL, however, more patients had involvement of cervical lymph nodes and bone marrow at an early stage of disease. American BL appears to be a more heterogeneous disease than African BL.

Histopathologically well-characterized fish liver was analyzed by 800 MHz 1H NMR metabolomics to identify metabolic changes between healthy and tumor tissue. Data were analyzed by multivariate statistics and metabolic correlation networks, and results revealed elevated anaerobic metabolism and reduced choline metabolism in tumor tissue. Significant negative correlations were observed between alanine-acetate (p = 3.0 x 10(-5)) and between proline-acetate (p = 0.003) in tumors only, suggesting alanine and proline are utilized as alternative energy sources in flatfish liver tumors.

Demographic and pathologic information on over 1,000 newly diagnosed patients with nasopharyngeal carcinoma was obtained from population-based registries in the United States. Age-adjusted incidence rates were similar for whites and blacks and both were significantly lower than for Chinese Americans. Age-related differences in cell type were observed in white NPC patients, lymphoepithelial carcinomas having a younger age distribution than either squamous-cell or transitional-cell carcinomas. Mortality rates for nasopharyngeal cancer were substantially lower than incidence rates for nasopharyngeal carcinoma, but both indices revealed a minor peak in rates among teenaged whites and blacks. The five-year survival rate for nasopharyngeal carcinoma was less than 25% and has not changed in recent years. Prognosis was better for females and for young patients. Despite the difficulties in obtaining uniform pathologic classification in such a large study, the interrelationship between pathologic subtype of nasopharyngeal carcinoma and demographic features emphasizes the need for adherence to a more uniform histologic classification.