Advanced Algorithms for the Discovery of Related Components and Application to PFAS and Fentanyl Research

Algorithms to increase duty cycle for the acquisition of and increase selectivity for the processing of data containing unknown , but related compounds of interest will be presented. In most cases, related compounds of interest are not present in anywhere near the intensity of the most abundant components in a sample. This means that a purely automated data-dependent MSMS experiment may often fail to target these components for an autoMSMS experiment. Once data are acquired unbiased compound searching algorithms are very efficient at finding compounds, but means that our compounds of interest are but a few among the housands of compounds in a sample mixture. In addition, if the autoMSMS experiment failed to target the compound of interest, then confidence will require a second targeted acquisition.

The MassHunter acquisition concept of a Preferred MSMS list will be presented and how it can dramatically increase the duty cycle for compounds of interest. The MassHunter concept of Mass Defect, MSMS pseudo Constant Neutral Loss, and MSMS Reporter Ions will also be presented as time and labor saving for sample data processing.

For Research Use Only. Not for use in diagnostic procedures.

Presenter: Jim Lau (HRAMS LC/MS Application Engineer, Agilent Technologies, Inc.)

Jim Lau received his Ph.D. from the University of Colorado.  There he worked in the laboratories of Peter Albersheim and Robert Shapiro on the structure elucidation of plant natural products and, elucidating the structures of oligosaccharides from plant cell wall polysaccharides using early LCMS technology. After the completion of his Ph.D. Jim joined Hewlett Packard to work on LCMS ionization techniques with Paul Goodley in the early days of Electrospray ionization.  He then moved to work on field applications and collaborations with Hewlett Packard's LCMS customers.  More than 30 years later Jim continues to work with Agilent's LCMS customers in High Resolution Accurate Mass applications of LCMS.  While involved in many areas of HRAMS LCMS study, he still has a soft spot for bio-oligomers like oligosaccharides and oligonucleotides.  Some of his recent work has focused on the routine and high throughput confirmation of oligonucleotides.