Metabolite profiling in LC-DAD using multivariate curve resolution: the alsace package for R
Metabolite profiling in LC-DAD using multivariate curve resolution: the alsace package for R
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使用多元曲线分辨率在 LC-DAD 中进行代谢物分析：R 的 alsace 包
DOI：
10.1007/s11306-014-0683-5
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发表时间：
2014
期刊：
影响因子：
3.6
通讯作者：
Wehrens R
中科院分区：
文献类型：
--
作者：
Wehrens R
对于那些在UV-Vis区域吸收并且不容易适用于常规质谱电离方法的化合物，液相色谱法与二极管阵列检测器耦合是进行代谢物分析的方便平台。手工处理数据是劳动密集型的，而且容易出错。在本研究中，基于多元曲线分辨率的策略，并在R软件包calledalsace中实现。分析的最终结果是一个表格，其中包含单个进样的所有特征的峰高或峰面积。该软件的能力，提供的元素，如分裂成单独的数据，可能重叠的时间窗口，合并的结果的各个时间窗口，和参数时间扭曲对齐功能，使用木薯衍生的数据集进行说明。
For those chemical compounds absorbing in the UV–Vis region and not readily applicable to routine mass spectrometry ionisation methods, liquid chromatography coupled to diode array detection is a convenient platform to perform metabolite profiling. Data processing by hand is labour-intensive and error prone. In the present study a strategy based on multivariate curve resolution, and its implementation in an R package calledalsaceare described. The final result of an analysis is a table containing peak heights or peak areas for all features of the individual injections. The capabilities of the software, providing elements such as splitting the data into separate, possibly overlapping time windows, merging the results of the individual time windows, and parametric time warping to align features, are illustrated using a cassava-derived data set.