The currently planned release for the first protoype of Multivariate Optimization and Refinement Program for Efficient Analysis of Key Separations (MOREPEAKS) is scheduled for Q1 2020 (PITTCON) and will contain data analysis and exploration options for 1D and 2D-LC data, as well as method optimization protocols.
MOREPEAKS will be released with the aim of improving the valorization of academic research towards society. MOREPEAKS will be a freely available tool created by enthusiasts, who wish to allow others to benefit from chemometric tools available in literature without requiring the computational skills. We aim to incorporate all tools developed at the University of Amsterdam, but a number of relevant tools published in literature. While the group aims to support this program towards the far horizons, it is good to realize that new functions may not operate without hassle initially as we continuously develop the scientific tools.
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Using MOREPEAKS, two-dimensional plots can be created from raw LC×LC or GC×GC data. Individual first-dimension slices or second-dimension modulations can be selected and viewed. In addition, spectral data can be called by selecting a point of interest on the chromatographic space. The program also features standard alignment and processing tools.
For exclusion-based separations (i.e. size-exclusion chromatography and hydrodynamic chromatography), calibration curves can be loaded into MOREPEAKS so that time-axes may automatically be converted into property-axes.
Where desired, the program will calculate the quality descriptors (e.g. orthogonality and peak capacity) by the metric of choice. Future versions will see more available metrics and more accurate tools for quantification.
The original aim of the Program for Interpretive Optimization of Two-dimension Resolution (PIOTR) was facilitating rapid method development through Pareto-optimality optimization of multi-dimensional LC separations. Ultimately, the program proved to require more-sophisticated data analysis tools to support this, and its major overhaul recently led to the development of MOREPEAKS.
In any case, MOREPEAKS can be used to load scanning-gradient chromatograms of your sample. The program will then attempt to model the retention of each analyte to allow simulation of a vast number of methods. Using quality descriptors to assess the performance of each, the Pareto-optimality plots will clearly expose optimal methods within the simulated pool. The user can select these and transfer the method parameters to the chromatographic system.
To allow fast use of chromatograms for method-development strategies and to facilitate rapid analysis of multi-dimensional data MOREPEAKS is equipped with peak-tracking tools. These algorithms assess the analytes in the chromatograms supplied by the user. Ultimately, we tailor these algorithms to facilitate reliable and easy extraction of useful information from the generally complex data. The initial versions will require mass spectrometric data to be recorded for these separation (LC×LC-MS and GC×GC-MS).
Consequently, we envisage these tools to be also useful for impurity profiling in a series of samples, to determine whether a sample is on-spec, but also comprehensive assessment of changes in analyte composition (e.g. time-trace series).
ALSO FOR 1D CHROMATOGRAPHY
While the majority of the functions embedded in MOREPEAKS were designed for use in method develop and data analysis of two-dimensional separations, ultimately all two-dimensional endeavors essentially comprise one-dimensional signals. Consequently, a large number of optimization and data analysis functions are also available for studying or improving one-dimensional separations.