Data processing device and method for the evaluation of mass spectrometry data

A mass-spectrometric molecular compound identification system, comprising a processor unit adapted to process a plurality of mass spectrometry data sets provided by a mass spectrometer from a plurality of samples introduced into the mass spectrometer, each mass spectrometry data set comprising value pairs of measured intensity versus mass or mass over charge, a spectrum over a defined frequency range or a transient given over a defined time span, the processing comprising adjusting a mass scale, normalizing the intensity and/or identifying a compound corresponding to items of processed data, the items of processed data comprising processed mass spectrometry data sets and/or identifications of compounds,

• a storage unit adapted to save and retrieve the mass spectrometry data sets and/or the items of processed data, and items of additional data, the items of additional data comprising properties of the samples introduced in the mass spectrometer that are study variables, wherein each saved item of additional data or each saved item of processed data and each saved item of additional data is connected to at least one saved mass spectrometry data set, the at least one saved mass spectrometry data set to be retrievable as sets of corresponding data items, wherein the processor unit is adapted to group, select and/or modify mass spectrometry data and/or items of processed data according to one or more of the properties of the samples saved in the storage unit as saved items of additional data, retrieval, by the storage unit, of the mass spectrometry data and/or items of processed data is based on the one or more properties of the samples as set of corresponding data items, and wherein the storage unit is adapted to store the mass spectrometry data, the items of processed data and/or the items of additional data in a relational database and is comprising a data interface for defining dynamic data types in the relational database and/or modifying the relational database, so that dynamic tables can be added and/or columns can be added to existing dynamic tables, and
• an instrument interface communicatively coupled to a mass spectrometer,
• wherein the processor unit is further adapted to instruct the storage unit to retrieve a first subset of processed data based on a first study variable and a second subset of processed data based on a second study variable, to calculate intensity ratios of peaks from the first subset of processed data and of peaks from the second subset of processed data, and provide a visualization of a comparison of the first subset of processed data and the second subset of processed data;
• wherein the processor unit is further adapted to
• (a) receive a first mass spectrometry data set generated by the mass spectrometer;
• (b) analyze the first mass spectrometry data set to determine at least one measurement parameter adjustment based on one or more calculated characteristics of the first mass spectrometry data set;
• (c) generate and transmit, through the instrument interface, one or more modified acquisition commands implementing the measurement parameter adjustment to the mass spectrometer;
• and
• (d) cause the mass spectrometer to acquire a second mass-spectrometry data set under the modified acquisition commands, and process the second data set together with the first data set for compound identification and visualization.