Automated Peak Matching between Datasets
Do you screen methods as part of stability-indicating method development, and manually match all peaks? This can be one of the most difficult and tedious parts of method development. The Mutual Automated Peak Matching algorithms will automatically find all peaks, and match them between datasets, based on spectral similarity between components. Two algorithms are available; UV-MAP* for LC/UV datasets (DAD, PDA), and MS-MAP** for LC/MS. Each algorithm detects the pure component spectrum for each peak, and matches peaks accordingly. Existing peak labels and structures are copied from one data set to the other, but if no peak labels exist, the software assigns a label to both datasets.
UV-MAP and MS-MAP are based on technology that is unique to ACD/Labs. UV-MAP¹ utilizes the LC/UV baseline correction algorithm, which detects the solvent spectrum, and removes it from the LC/UV dataset. MS-MAP utilizes ACD/IntelliXtract, an advanced componentization algorithm for LC/MS which reliably detects which mass chromatogram peaks belong to the same chromatographic component.
After peak matching, review the results using the Circles tool, which allows you to overlay UV or MS spectra from different injections, allowing you to see how well the spectra match.
Automated peak matching provides reliable peak tracking between experiments, more quickly than manual evaluation. Peak matching will make it easier to use ACD/LC Simulator's method optimization tools, as well as help you collate and summarize your experiments, allowing you to efficiently develop methods with ACD/AutoChrom and ACD/Method Development Suite.
* The UV-MAP algorithm is available with ACD/LC Simulator, ACD/Method Development Suite for LC/UV, ACD/Method Development Suite for LC/MS, and ACD/AutoChrom.
** The MS-MAP algorithm is only available with ACD/Method Development Suite for LC/MS, and configurations of ACD/AutoChrom which support mass spectrometers.
¹ Bogomolov, A., M. McBrien, Anal. Chim. Acta, 490 (2003) 41-58.
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