Graduate School of Information Science, Nara Institute of Science and Technology, 8916-5 Takayama, Ikoma, Nara 630-0192, Japan.
BMC Bioinformatics. 2011 Jun 24;12:259. doi: 10.1186/1471-2105-12-259.
Liquid chromatography-mass spectrometry (LC-MS) utilizing the high-resolution power of an orbitrap is an important analytical technique for both metabolomics and proteomics. Most important feature of the orbitrap is excellent mass accuracy. Thus, it is necessary to convert raw data to accurate and reliable m/z values for metabolic fingerprinting by high-resolution LC-MS.
In the present study, we developed a novel, easy-to-use and straightforward m/z detection method, AMDORAP. For assessing the performance, we used real biological samples, Bacillus subtilis strains 168 and MGB874, in the positive mode by LC-orbitrap. For 14 identified compounds by measuring the authentic compounds, we compared obtained m/z values with other LC-MS processing tools. The errors by AMDORAP were distributed within ±3 ppm and showed the best performance in m/z value accuracy.
Our method can detect m/z values of biological samples much more accurately than other LC-MS analysis tools. AMDORAP allows us to address the relationships between biological effects and cellular metabolites based on accurate m/z values. Obtaining the accurate m/z values from raw data should be indispensable as a starting point for comparative LC-orbitrap analysis. AMDORAP is freely available under an open-source license at http://amdorap.sourceforge.net/.
利用轨道阱的高分辨率能力的液相色谱-质谱（LC-MS）是代谢组学和蛋白质组学的重要分析技术。轨道阱的最重要特征是出色的质量精度。因此，有必要将原始数据转换为准确可靠的 m/z 值，以便通过高分辨率 LC-MS 进行代谢指纹图谱分析。
在本研究中，我们开发了一种新颖、易用且直接的 m/z 检测方法，AMDORAP。为了评估性能，我们使用了真实的生物样本，枯草芽孢杆菌 168 株和 MGB874 株，在正模式下通过 LC-轨道阱进行检测。对于通过测量真实化合物鉴定出的 14 种化合物，我们将获得的 m/z 值与其他 LC-MS 处理工具进行了比较。AMDORAP 的误差分布在±3 ppm 以内，在 m/z 值准确性方面表现出最佳性能。
与其他 LC-MS 分析工具相比，我们的方法可以更准确地检测生物样本的 m/z 值。AMDORAP 使我们能够基于准确的 m/z 值来解决生物学效应与细胞代谢物之间的关系。从原始数据中获得准确的 m/z 值应该是进行比较性 LC-轨道阱分析的不可或缺的起点。AMDORAP 可在 http://amdorap.sourceforge.net/ 以开源许可证免费获得。
