Shimadzu Review Vol.75 [3・4] (2018) | Development of Advanced Core Technology

SPECIALLY COLLECTED PAPERS

LC-MS Interface Parameter Optimization for High Sensitivity Measurement

by Yusuke Tagawa1, Yuki Ishikawa1, Mikaël Levi2, Jun Watanabe2, Hisanori Morita1
(Received December 25, 2018)

Abstract

In general, researchers conduct iterative experiments by changing experimental conditions by trial and error. If Artificial Intelligence (AI) could interpret experimental results and design the next experimental condition, then, by utilizing AI and robotic technology, the iterative experimental cycle could be automated, leading to reduced variation due to individual differences, reduced labor costs, and increased instrument utilization rates. This article presents a Bayesian optimization method to automate iterative experiments that include noisy observations. By applying the Bayesian optimization method that we have developed to LC-MS, the instrument parameters for high sensitivity LC-MS measurements can be found efficiently with a small number of measurements.

Keywords: Parameter optimization, Bayesian optimization, High sensitivity measurement, LC-MS, Electrospray ionization

1AI Solution Unit, Technology Research Laboratory, Shimadzu Corporation, Kyoto, Japan

2MS Business Unit, Life Science Business Department, Analytical & Measuring Instruments Division, Shimadzu Corporation, Kyoto, Japan

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