Impurity Analysis
Extractables and leachables, correlated and aligned.
UV and MS features linked across hundreds of files and multiple acquisition modes, in a standardised workflow a technician can launch and a reviewer can audit.
The bottleneck
The bottleneck is the link between UV and MS
E&L studies generate large numbers of samples that must be processed quickly, consistently, and with the UV trace tied to the MS evidence. Doing that by hand across two hundred files is where the time goes, and where reproducibility is lost.
- UV and MS data reconciled manually, file by file
- Multiple acquisition modes analysed as separate studies
- Results that cannot be reproduced by a second analyst
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
MS and non-MS detector channels read from the same file, no conversion step.
Detect and resolve
The same feature detection applied identically across every file in the study.
Align the study
Hundreds of files and multiple acquisition modes aligned into one table.
Correlate UV with MS
Absorbance peaks tied to the MS features that co-elute with them, and scored.
Annotate
Library search against your own reference set, built from earlier studies.
Hand it to a reviewer
The batch file is the method: save it, version it, and a second analyst reproduces the result.
Capabilities
What you get out of the box.
UV, ELSD and other detectors
Non-MS detector channels processed as first-class data, not an afterthought.
Multi-mode studies
Multiple acquisition modes analysed together as one study rather than as several separate ones.
Build your own library
Turn confirmed identifications into an in-house spectral library, versioned and shared across the department, so the next study starts from what the last one established.
Standardised, semi-automated workflows
The same batch every time, so two analysts reach the same answer.
In the software
The correlation dashboard.
The UV trace is what gets reported; the mass spectrometer is what names the peak. Here the absorbance peak at 8.92 minutes is tied to the MS feature that co-elutes with it at m/z 167.9943 with a correlation coefficient of 0.816, annotated as 2-mercaptobenzothiazole, a rubber accelerator. Every absorbance peak in the run can be resolved the same way, which is the difference between reporting an unknown at 8.92 minutes and reporting a compound.
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.”
“Merck KGaA in Darmstadt is home to a Central Analytics department working with highly complex LC-UV-HRMS data. Much of this work revolves around Extractables and Leachables studies, where large numbers of samples need to be processed quickly, consistently, and with a link between UV and MS information. That combination used to be a real bottleneck. mzmine PRO gave us a way out. Today we run semi-automated standardized workflows across more than 200 files and multiple acquisition modes, with UV and MS features correlated and aligned in a fraction of the time it used to take. The open vendor format, integrated library management system and interactive dashboard have made mzmine PRO an indispensable part of our analytical toolbox.”
The science
The methods behind this workflow, peer-reviewed.
Resources
Go deeper on Impurity Analysis
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 impurity analysis workflow and show you the result before you commit to anything.