Software

The first version of Multivariate Optimization and Refinement Program for Efficient Analysis of Key Separations (MOREPEAKS) is available and contains data analysis and exploration options for 1D and 2D-LC data, as well as method optimization protocols.

The first version of Multivariate and Otherwise Rapid and Efficient Determination and Identification Software for Thorough Representation and Interpretation By Unveiling Traits Informing On Novel Synthetics (MOREDISTRIBUTIONS)  is available and contains automated feature-mining tools for synthetic polymers and calibration lines for HDC and SEC can be stored and used.

MOREPEAKS and MOREDISTRIBUTION are released with the aim of improving the valorization of academic research towards society. MOREPEAKS and MOREDISTRIBUTIONS are freely available tools 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 these programs 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.

Download MOREPEAKS v1.0.2 here!

Download MOREDISTRIBUTIONS v1.0.0 here!

MOREPEAKS

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Data analysis for comprehensive multi-dimensional chromatography

DATA ANALYSIS

Using MOREPEAKS, two-dimensional plots can be created from raw LC×LC or GC×GC data. Spectral data can be called by selecting a point of interest on the chromatographic space. 

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.

METHOD OPTIMIZATION

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.

INFORMATION EXTRACTION

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).

MOREPEAKS supports 1D-LC

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.

Recent Posts

Characterisation of Smokeless Powders in Explosives by 2D-LC

CAST member Rick van den Hurk developed an analytical method to simultaneously characterize smokeless powders on their molecular weight distribution and additive profile. The data generated from this 2D-LC method yields high evidential value for explosives analysis and enables forensic differentiation with high discriminating power.

VENI Grant for Bob Pirok

The Dutch Research Council has awarded Bob Pirok a 280k€ VENI grant entitled Unleashing the Potential of Separation Technology to Achieve Innovation in Research and Society (UPSTAIRS).