NMR-based metabolomics requires proper identification of metabolites to draw conclusions from the system under study. Normally, multivariate data analysis is performed using 1D ¹H NMR spectra, and identification of peaks (and then compounds) relevant to the classification is accomplished using database queries as a first step. 1D ¹H NMR spectra of complex mixtures often suffer from peak overlap. To overcome this issue, several studies employed the projections of the (tilted and symmetrized) 2D ¹H J-resolved (JRES) spectra, p-JRES, which are similar to 1D ¹H decoupled spectra. Nonetheless, there are no public databases available that allow searching for chemical shift spectral data for multiplets. We present the Chemical Shift Multiplet Database (CSMDB), built utilizing JRES spectra obtained from the Birmingham Metabolite Library. The CSMDB provides scoring accounting for both matched and unmatched peaks from a query list and the database hits. This input list is generated from a projection of a 2D statistical correlation analysis on the JRES spectra, p-(JRES-STOCSY), being able to compare the multiplets for the matched peaks, in essence, the f1 traces from the JRES-STOCSY spectrum and from the database hit. The inspection of the unmatched peaks for the database hit allows the retrieval of peaks in the query list that have a decreased correlation coefficient due to low intensities. The CSMDB is coupled to “ConQuer ABC”, which permits the assessment of biological correlation by means of consecutive queries with the unmatched peaks in the first and subsequent queries.

中文翻译：

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连续查询以评估NMR代谢组学中的生物相关性：典型1D 1H NMR数据库搜索中多重搜索综合搜索的性能。

基于NMR的代谢组学需要正确鉴定代谢物，才能从正在研究的系统中得出结论。通常，使用1D ¹ H NMR光谱进行多元数据分析，第一步是使用数据库查询来完成与分类相关的峰（然后是化合物）的鉴定。复杂混合物的1D ¹ H NMR谱图经常出现峰重叠。为了克服这个问题，一些研究采用了（倾斜和对称的）2D ¹ H J分辨（JRES）光谱p-JRES的投影，其与1D ¹相似。H解耦光谱。但是，没有可用的公共数据库允许搜索多重化学位移谱数据。我们介绍了利用从伯明翰代谢物库获得的JRES光谱建立的化学位移多重数据库（CSMDB）。CSMDB为查询列表中的匹配峰和不匹配峰以及数据库命中值提供记分。此输入列表是根据对JRES光谱p-（JRES-STOCSY）的2D统计相关性分析的投影生成的，能够比较匹配峰的多重峰，实质上是JRES-STOCSY光谱的f1迹线并从数据库命中。对数据库命中的不匹配峰的检查允许检索查询列表中由于强度低而具有降低的相关系数的峰。