Our MSPolyCalc tool can deconvolve high resolution mass spectra to identify its composition based on a provided list of monomers. The results are interactive and MSPolyCalc includes a customizable automatic report generation tool. This process, which previously took hours, now requires only a few seconds.
In the following example, our software was successful in identifying most of the signals in the spectrum of a copolymer (styrene + methylstyrene).
A report template was created and used to generate the following report in a few seconds. It presents the degree of polymerization of styrene compared to methylstyrene.
A lot of segmentation and object classification tasks can be done with a workflow which includes grayscale conversion, smoothing, determination of a threshold to generate a mask, and identification of Regions Of Interest (ROIs). Those can then be characterised by various metrics, for example surface, symmetry, and direction.
By adjusting various parameters and based on our experience, we can quickly help you exploit this tool to its full potential for your applications.
Spectra analyses
Zakodium has created a set of tools that make it easy to process and compare hundreds of spectra. These tools work with different analysis types like NMR, IR, GC, Mass, etc. After selecting a data set, you will be able to do hierarchical clustering, reduce dimensions, classify, and generate reports.
In this example, we worked with the forensic police to process 100 infrared spectra of ecstasy pills. Our goal was to cluster the data and determine which pills were produced by the same laboratory.
The SciPeaks Suite now includes embedded NMRium for seamless NMR data analysis. Scientists can process raw NMR spectra, perform multiplet analysis, and assign molecular structures directly within SciPeaks. All processed data and annotations are saved back into the database, ensuring consistent record-keeping and streamlined workflows. This integration removes the need for switching between multiple applications , making NMR analysis faster, and more reliable inside a single electronic laboratory notebook.
Advanced analysis of chlorinated paraffins complex mixtures
Chlorinated paraffins (CPs) are complex mixtures of polychlorinated n-alkanes with multiple carbon (C-, nC = 9–30) and chlorine homologues (Cl-, nCl = 3–18). Their mass spectrometric analysis is notoriously time-consuming and challenging, particularly due to interferences between CPs, their transformation products, and matrix components. These analytical challenges, combined with the lack of efficient evaluation tools, often hinder accurate and fast analysis. The SciPeaks Suite addresses these challenges directly within the web application, providing automated data processing workflows for the analysis of CPs and their transformation products. Using integrated tools, extracts of consumer plastics and sewage sludge can be evaluated with rapid generation of C- and Cl-homologue distributions in quasi-real time. The resulting fingerprints are consistent with those obtained by traditional methods, but the evaluation time is reduced from several minutes to just seconds. Advanced signal deconvolution methods resolve complex mass spectrometric interferences, ensuring robust results even in the presence of severe matrix effects.
This work was published in analytical chemistry and can be found here
This application has been published here and can be tested outside our ELN using www.polycalc.org
This work has been published here: 
