A cross-platform modular software solution for automated data evaluation applied in elemental and structural mass spectrometry

Abstract

High-throughput solutions and automation systems are commonly used in bioscreening tasks. In the last years, automation has become more and more important in the field of elemental and structural chemical analysis. A high amount of data points is generated, what requires a fast and ideally fully automated data processing and evaluation. Analytical laboratories involve a multitude of analytical devices with different measurement principles from various vendors with a heterogeneous control software environment often with different export data formats. This results in one of the main tasks in laboratory automation: the integration of various devices to increase the applicative flexibility. Therefore, homogenous communication protocols and data formats are required. Furthermore, to increase the mobility and a spatial independence of the operator modern mobile devices such as tablet PCs and mobile phones can be involved in laboratory processes. In this study, a data evaluation software is presented, which enables an effective data processing of measurement data acquired with various instruments for elemental and structural analysis. The raw data are imported from the device software and the processed data are saved using Excel files. The software Analytical Data Evaluation (ADE) was implemented according to a modular concept as a web application, what enables a simple adjustment to different devices using individual settings stored in filter and calculation methods. Hence, a maximum in flexibility related to the various raw data structure and the required statistical parameters to be calculated can be provided. The cross-platform data evaluation software is independently usable from the user's location with stationary PCs or mobile devices. The integration into an existing hierarchical workflow management system provides a maximum of automation applied both in method development and in routine tasks using various types of analytical principles in a fully automated environment.