Analyzing data collected by analytical instruments

A system comprising:

• a memory;
• and
• a processor in communication with the memory, the processor configured to perform a method comprising
• receiving set-up information, wherein the set-up information describes at least one analytical instrument, at least one analysis to be performed on data collected by the at least one analytical instrument, and at least one analytical method,
• executing, in response to receiving at least one instruction to automate the at least one analysis, a set of logical operations running the at least one analytical method on at least one known sample on the at least one analytical instrument with respect to the set-up information, resulting in known sample data,
• executing a set of logical operations defining a known sample peak region among the known sample data with respect to at least one member of a set consisting of a baseline among the known sample data and a time period of the known sample data,
• wherein the defining comprises
• executing, by the computer system, a set of logical operations identifying a known sample maximum peak value among the known sample data with respect to the baseline by stepping through the known sample data and determining when a curve representing the known sample data transitions from increasing to decreasing, and
• executing, by the computer system, a set of logical operations defining the known sample peak region with respect to the known sample maximum peak value,
• executing a set of logical operations aligning, with respect to the known sample peak region, additional detector data collected by at least one additional analytical instrument coupled to the at least one analytical instrument, resulting in aligned sample data,
• executing a set of logical operations band-broadening the aligned sample data with respect to the at least one analytical instrument and the at least one additional analytical instrument, resulting in band-broadened sample data, and
• executing a set of logical operations running the at least one analytical method on at least one unknown sample on the at least one analytical instrument with respect to the set-up information and the band-broadened sample data, resulting in analyzed sample data.

A computer program product comprising a computer readable storage medium having program instructions embodied therewith, the program instructions executable by a processor to cause the processor to perform a method comprising:

• receiving set-up information, wherein the set-up information describes at least one analytical instrument, at least one analysis to be performed on data collected by the at least one analytical instrument, and at least one analytical method;
• executing, in response to receiving at least one instruction to automate the at least one analysis, a set of logical operations running the at least one analytical method on at least one known sample on the at least one analytical instrument with respect to the set-up information, resulting in known sample data;
• executing a set of logical operations defining a known sample peak region among the known sample data with respect to at least one member of a set consisting of a baseline among the known sample data and a time period of the known sample data,
• wherein the defining comprises
• executing, by the computer system, a set of logical operations identifying a known sample maximum peak value among the known sample data with respect to the baseline by stepping through the known sample data and determining when a curve representing the known sample data transitions from increasing to decreasing, and
• executing, by the computer system, a set of logical operations defining the known sample peak region with respect to the known sample maximum peak value;
• executing a set of logical operations aligning, with respect to the known sample peak region, additional detector data collected by at least one additional analytical instrument coupled to the at least one analytical instrument, resulting in aligned sample data;
• executing a set of logical operations band-broadening the aligned sample data with respect to the at least one analytical instrument and the at least one additional analytical instrument, resulting in band-broadened sample data;
• and
• executing a set of logical operations running the at least one validated analytical method on at least one unknown sample on the at least one analytical instrument with respect to the set-up information and the band-broadened sample data, resulting in analyzed sample data.