Building a UNIFI Scientific Library for HRMS Screening Experiments

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Lauren Mullin, Gareth Cleland, Kendon Graham, Dimple Shah, and Jennifer Burgess
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Application Notes
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Application Notes
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Xevo G2-S QTof

The acquisition of information-rich datasets collected using techniques such as MS(E) is placing a demand on the content of the scientific libraries used to screen for a large number of compounds in complex matrices. Using more criteria with wider tolerances controls the number of false detects while ensuring that false negatives are not introduced in a high-resolution mass spectrometry (HRMS) screening experiment. In order to capture and manage the wealth of analytical information that can be gained from powerful chromatographic separations and HRMS, Waters has created the UNIFI Scientific Library.

Software functionality within UNIFI aids in the creation of a scientific library that contains all the critical detection criteria, such as retention time and the theoretical masses of fragment ions generated using structural information.

Here we demonstrate the ease with which a comprehensive scientific library can be built within UNIFI, considering two different scenarios:

1. Using purchased standards for the compounds of interest with no prior LC/MS knowledge about the compounds of interest.

2. Using purchased standards for the compounds of interest with prior LC/MS knowledge in the form of MRM transitions.

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