Variable reference alignment: an improved peak alignment protocol for NMR spectral data with large intersample variation.
Variable reference alignment: an improved peak alignment protocol for NMR spectral data with large intersample variation.
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DOI：
10.1021/ac301327k
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发表时间：
2012-06-19
影响因子：
7.4
通讯作者：
Ramamoorthy, Ayyalusamy
中科院分区：
文献类型：
--
作者：
MacKinnon, Neil;Ge, Wencher;Khan, Amjad P.;Somashekar, Bagganahalli S.;Tripathi, Pratima;Siddiqui, Javed;Wei, John T.;Chinnaiyan, Arul M.;Rajendiran, Thekkelnaycke M.;Ramamoorthy, Ayyalusamy
为了解决代谢组/替代研究中常见的大型样本队列中的可变对应问题，我们开发了一种旨在在单个参考光谱的假设下产生光谱段的预一致方案。正确地表示数据集的所有光谱，这种方法的目的是在具有共同“最相似”的光谱区域进行局部对齐校正此过程的自然有益结果是光谱段的自动定义，这一特征并非所有对齐方法都表现出来。例如，pH，离子强度）。段的峰对齐和间隔相关的转移，并将其应用于两个数据集，其中包括15个水性细胞系提取物和20个人尿1H NMR剖面的应用。单一代表性频谱，并具有附加的好处，即可以将其附加到任何对齐算法上。
In an effort to address the variable correspondence problem across large sample cohorts common in metabolomic/metabonomic studies, we have developed a pre-alignment protocol that aims to generate spectral segments sharing a common target spectrum. Under the assumption that a single reference spectrum will not correctly represent all spectra of a data set, the goal of this approach is to perform local alignment corrections on spectral regions which share a common ‘most similar’ spectrum. A natural beneficial outcome of this procedure is the automatic definition of spectral segments, a feature that is not common to all alignment methods. This protocol is shown to specifically improve the quality of alignment in 1H NMR data sets exhibiting large inter-sample compositional variation (e.g. pH, ionic strength). As a proof-of-principle demonstration, we have utilized two recently developed alignment algorithms specific to NMR data, recursive segment-wise peak alignment and interval correlated shifting and applied them to two data sets comprised of 15 aqueous cell line extract and 20 human urine 1H NMR profiles. Application of this protocol represents a fundamental shift from current alignment methodologies that seek to correct misalignments utilizing a single representative spectrum, with the added benefit that it can be appended to any alignment algorithm.
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