PFAS & Polymers
Resolve complex distributions: polymers and PFAS.
Homologous series are a pattern problem, not a peak-picking problem. Kendrick mass defect analysis, automatic repeating-unit detection and suspect screening in one workflow.
The bottleneck
A distribution is not a list of peaks
Polymer and PFAS data defeat conventional feature detection because the answer is the series, not the individual signal. Software that hands back ten thousand unrelated features has not helped.
- Repeating units identified by hand, spectrum by spectrum
- Charge states and end groups confounding the series assignment
- Suspect screening run in a separate tool from the detection
The workflow
From raw files to something you can publish.
Every step ships with default settings. You may customise each one, but you don’t have to.
Import
LC or MALDI data from any major vendor, with no conversion step.
Detect and resolve
Feature detection that survives the dense, overlapping signals a distribution produces.
Find the repeating unit
The series suggested from the data rather than assumed before you start.
Map the distribution
Kendrick mass defect and remainder plots, with charge and divisor under your control.
Screen against suspects
Match what you detected against a suspect list you supply, without leaving the workflow.
Compare across samples
One aligned feature table across the whole set, so distributions can be read sample to sample.
Capabilities
What you get out of the box.
LC or MALDI
LC or MALDI, we have a workflow to resolve complex polymer distributions.
Automatic repeating units
Automatic repeating unit suggestion.
KMD and RKM plots
Advanced polymer decoding tools including charge and divisor dependent Kendrick Mass Defect (KMD) and Remainder of Kendrick Mass (RKM) plot
PFAS suspect screening
Non-target screening against a suspect list you supply, run in the same workflow as the detection.
In the software
The Kendrick mass plot.
A polymer distribution that is an unreadable forest of peaks in the raw spectrum falls into rows you can count: one row per homologous series, one bubble per oligomer, spaced by the repeat unit. Change the divisor and a different repeat comes into line: C2H4O for the PEG here, CF2 for a PFAS screen. Bubble size carries intensity and colour carries retention time, so a series that shifts chromatographically shows up without leaving the plot.
In production
Labs already running this.
“As a central analytics department, we analyze a wide variety of highly complex samples. mzmine PRO has become an important part of our analytical toolbox because it allows us to keep all data fully within our internal environment, ensuring the highest levels of data security, IP protection, and regulatory compliance. With ongoing improvements and a non disruptive update approach, mzmine PRO provides a stable platform that meets our current research needs.”
The science
The methods behind this workflow, peer-reviewed.
Resources
Go deeper on PFAS & Polymers
We have written this up in more detail. There is one paper. One short form and all of it unlocks.
Get started
See it on your own data.
Send us a few representative files. We will build the pfas & polymers workflow and show you the result before you commit to anything.