New algorithms demonstrate untargeted detection of chemically meaningful changing units and formula assignment for hrms data of polymeric mixtures in the open-source constellation web application

HIGHLIGHTS

SUMMARY

In complex spectra containing multiple polymeric analytes, the patterns which can result from this transformation and re-plotting can be very complex, and the plot generated from transformation by just one "base" unit can contain horizontal trends based on many different changing units. Following from this, two newly designed "unit/base finding" algorithms assign formula information for any changing units discovered in the dataset. The authors introduced several new algorithms for assigning chemical meaning to both raw MS peaks and potential polymeric changing-units in HRMS datasets of complex samples, demonstrated here within the . . .

 



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