Exploration advantages of data combination and partition: First chemometric analysis of liquid chromatography-mass spectrometry data in full scan mode with quadruple fragmentor voltages

A novel soft strategy for combination and partition of mass spectra data recorded at different fragmentor voltages in full scan mode of a mass spectrometer was developed to generate abundant multi-way data. It is the first time that non-linear four-way and combined three-way LC-MS data have been obtained simultaneously in a single chromatographic run. This strategy ensures that each analyte can be ionized and detected at the most appropriate MS conditions (ionization modes, fragmentor voltages) and avoids a hard chromatographic segmentation in subsequent chemometric analysis. Two different experimental datasets were analyzed to validate the feasibility and applicability of this strategy. Some simple pretreatments were carried out before LC-MS analysis to prevent potential matrix effects. Proper chemometric tools were used to resolve three-way (partitioned data) and enhanced three-way LC-MS (combined data) data, respectively. The method was assessed by comparing the analytical results obtained from the same chemometric algorithm with both combined and partitioned datasets: (1) the combined data provided the best global overall resolution, higher sensitivity and more reliable results, (2) the partitioned data provided higher selectivity for some specific analytes. The results showed that the developed method could be a soft and ingenious tool to handle the unordered but information-rich raw LC-MS data. Moreover, the proposed strategy could take extra analytical advantages in terms of higher sensitivity and more reliable quantitative results when compared with LC-MS (with single fragmentor voltage) strategy and showed nearly the same capability in analytical quality as classic LC- MS/MS method. (C) 2020 Elsevier B.V. All rights reserved.