MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis.
MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis.
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DOI：
10.1093/bioinformatics/btu740
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发表时间：
2015-03-15
期刊：
影响因子：
--
通讯作者：
Viant MR
中科院分区：
文献类型：
--
作者：
Bradbury J;Genta-Jouve G;Allwood JW;Dunn WB;Goodacre R;Knowles JD;He S;Viant MR
摘要：开发（生物）化学品的液相色谱串联质谱（LC-MS/MS）分析既耗时又具有挑战性，主要是因为需要优化大量的LC和MS仪器参数。这一瓶颈严重阻碍了我们在药理学、代谢组学和农药研究等领域建立新的（生物）分析方法的能力。我们报告了一个多平台，用户友好的软件工具MUSCLE（通过闭环实验进行光谱分析的多平台无偏优化）的开发，用于有针对性的LC-MS/MS分析的稳健和全自动多目标优化。MUSCLE缩短了分析时间，提高了目标代谢物分析的分析灵敏度，这在两个不同制造商的LC-MS/MS仪器上得到了证明。可用性和实施：可在http://www.muscleproject.org上查阅。联系方式：info@muscleproject.org补充信息：补充数据可在生物信息学在线查阅。
Summary: Developing liquid chromatography tandem mass spectrometry (LC-MS/MS) analyses of (bio)chemicals is both time consuming and challenging, largely because of the large number of LC and MS instrument parameters that need to be optimized. This bottleneck significantly impedes our ability to establish new (bio)analytical methods in fields such as pharmacology, metabolomics and pesticide research. We report the development of a multi-platform, user-friendly software tool MUSCLE (multi-platform unbiased optimization of spectrometry via closed-loop experimentation) for the robust and fully automated multi-objective optimization of targeted LC-MS/MS analysis. MUSCLE shortened the analysis times and increased the analytical sensitivities of targeted metabolite analysis, which was demonstrated on two different manufacturer’s LC-MS/MS instruments. Availability and implementation: Available at http://www.muscleproject.org. Contact: info@muscleproject.org Supplementary information: Supplementary data are available at Bioinformatics online.
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