MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis.
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.
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
James
J
Bradbury
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
Grégory
G
Genta-Jouve
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
J William
JW
Allwood
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
Warwick B
WB
Dunn
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
Royston
R
Goodacre
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
Joshua D
JD
Knowles
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
Shan
S
He
School of Computer Science and School of Biosciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK, Manchester Institute of Biotechnology, School of Chemistry and School of Computer Science, The University of Manchester, Manchester M13 9JD, UK.
Mark R
MR
Viant
D001331:Automation; D002853:Chromatography, Liquid / Q000295:instrumentation / Q000379:methods*; D012984:Software; D013256:Steroids / Q000032:analysis*; D053719:Tandem Mass Spectrometry / Q000295:instrumentation / Q000379:methods
D013256:Steroids