Consecutive Queries to Assess Biological Correlation in NMR Metabolomics: Performance of Comprehensive Search of Multiplets over Typical 1D 1H NMR Database Search
Consecutive Queries to Assess Biological Correlation in NMR Metabolomics: Performance of Comprehensive Search of Multiplets over Typical 1D 1H NMR Database Search
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DOI：
10.1021/acs.jproteome.9b00872
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发表时间：
2020-08-07
影响因子：
4.4
通讯作者：
Hoijemberg, Pablo A.
中科院分区：
文献类型：
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作者：
Charris-Molina, Andres;Riquelme, Gabriel;Hoijemberg, Pablo A.
基于核磁共振的代谢组学需要对代谢产物进行适当的鉴定，才能从所研究的系统中得出结论。通常，使用1D H-1 NMR谱执行多变量数据分析，并使用数据库查询作为第一步完成与分类相关的峰（然后是化合物）的识别。复杂混合物的一维H-1核磁共振谱经常出现峰重叠。为了克服这一问题，一些研究采用了（倾斜和对称）2D H-1 j -分辨（JRES）光谱的投影，p-JRES，类似于1D H-1解耦光谱。尽管如此，目前还没有公共数据库允许搜索多胞胎的化学位移光谱数据。我们提出了化学位移多路数据库（CSMDB），利用从伯明翰代谢物图书馆获得的JRES光谱建立。CSMDB为查询列表和数据库命中的匹配和不匹配峰值提供记分。这个输入列表是由JRES光谱的二维统计相关分析p-(JRES- stocsy)的投影生成的，能够比较匹配峰的多重序列，本质上是JRES- stocsy光谱和数据库命中的f1轨迹。检查数据库命中的不匹配峰值允许检索查询列表中由于强度较低而相关系数降低的峰值。CSMDB与“ConQuer ABC”相耦合，这允许通过在第一个和随后的查询中使用不匹配的峰值进行连续查询来评估生物相关性。
NMR-based metabolomics requires proper identification of metabolites to draw conclusions from the system under study. Normally, multivariate data analysis is performed using 1D H-1 NMR spectra, and identification of peaks (and then compounds) relevant to the classification is accomplished using database queries as a first step. 1D H-1 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 H-1 J-resolved (JRES) spectra, p-JRES, which are similar to 1D H-1 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.