Motivation

Liquid chromatography–mass spectrometry-based non-targeted metabolomics is routinely performed to qualitatively and quantitatively analyze a tremendous amount of metabolite signals in complex biological samples. However, false-positive peaks in the datasets are commonly detected as metabolite signals by using many popular software, resulting in non-reliable measurement.

Results

To reduce false-positive calling, we developed an interactive web tool, termed CPVA, for visualization and accurate annotation of the detected peaks in non-targeted metabolomics data. We used a chromatogram-centric strategy to unfold the characteristics of chromatographic peaks through visualization of peak morphology metrics, with additional functions to annotate adducts, isotopes and contaminants. CPVA is a free, user-friendly tool to help users to identify peak background noises and contaminants, resulting in decrease of false-positive or redundant peak calling, thereby improving the data quality of non-targeted metabolomics studies.

Availability

The CPVA is freely available at http://cpva.eastus.cloudapp.azure.com. Source code and installation instructions are available on GitHub: https://github.com/13479776/cpva.

Supplementary information

Supplementary dataSupplementary data are available at Bioinformatics online.

中文翻译：

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CPVA：基于网络的代谢组学工具，用于色谱峰的可视化和注释。

动机

通常进行基于液相色谱-质谱的非靶向代谢组学研究，以定性和定量分析复杂生物样品中的大量代谢物信号。但是，通常使用许多流行的软件将数据集中的假阳性峰检测为代谢物信号，从而导致测量结果不可靠。

结果

为减少假阳性呼叫，我们开发了一种称为CPVA的交互式Web工具，用于可视化和准确标注非目标代谢组学数据中检测到的峰。我们使用了以色谱图为中心的策略，通过可视化峰形态指标来展现色谱峰的特征，并带有附加功能来标注加合物，同位素和污染物。CPVA是一种免费的，用户友好的工具，可帮助用户识别峰背景噪声和污染物，从而减少假阳性或冗余峰调用，从而提高非目标代谢组学研究的数据质量。

可用性

CPVA可从http://cpva.eastus.cloudapp.azure.com免费获得。源代码和安装说明可在GitHub上找到：https：//github.com/13479776/cpva。

补充资料

补充数据补充数据可从Bioinformatics在线获得。