Monday, 20. May 2019

14:00 – 15:30
Presentations and discussion on:
Recent instrumental developments in targeted and non-targeted analysis.

“Addressing the challenges of target, suspect and discovery screening using a new innovative quadrupole time of flight mass spectrometer platform”

Shaun Bilsborough, Agilent Technologies

Target compound screening in complex matrices is routinely achieved using triple quadrupole mass spectrometry. However, target methods are unable to determine the presence of unexpected or unknown compounds. For wider screening that goes beyond a target list quadrupole time of flight (QTOF) mass spectrometry may be used to generate full spectral data allowing the detection of unexpected compounds. These compounds may belong to a particular class of analyte, such as pesticides, in which case a suspect workflow may be employed to find these contaminants using large pesticide databases. Alternatively, if the objective is to find new or unknown compounds, then a discovery workflow would be used to determine what is present in the sample. When moving from target to suspect to discovery workflows, the level of complexity in data processing and obtaining a confident result increases significantly. This complexity can be addressed by having both high quality data from high performance mass spectrometer platforms combined with advanced software tools that simplify the suspect and discovery workflows. Additionally, by combining the target and suspect workflows there is the opportunity to simultaneously process the data to obtain both quantitative results for a target list of compounds and qualitative results for a much larger suspect screen. In this presentation, we review the design and performance of a new QTOF mass spectrometer and discuss how recently developed methods in data processing can assist with the review of target/suspect data sets and allow the analyst to rapidly determine the presence of compounds using large suspect lists.

“A new analytical approach: Using High Resolution Mass Spectrometry for Pharma QC”

Marialuce Maldini, Sciex

For many years Pharma quality control (QC) has focused on optical detection liquid chromatography and more recently on nominal mass spectrometry. Lack of Pharma QC state of the art standards can have huge implications in terms of reputation as well as it can also have economic impacts. Different high resolution workflows have been developed recently in order to allow the use of High resolution mass spectrometry coupled with liquid chromatography as a routine tool for pharma QC opening a new era in Pharmaceuticals quality control.

“Automating component detection of small molecules in complex mixtures using HRAM Q-TOF data”

Sven Vedder, Shimadzu

To accelerate small molecule component detection in complex mixtures a novel algorithm has been developed for high resolution accurate mass Q-TOF data sets. As with other techniques, the algorithm locates ions that behave as a recognised chromatographic feature (ion intensities rise and fall in abundance in a covariant manner) but differs in its ability to qualify spectral interpretation by identifying isotopes of various charge states in complex interlaced mass spectra. It can also identify and correlate mass spectrometric signals from adducts, neutral losses and alternate charge states to give a simplified “single component” output when multiple ionized species are present. This algorithm was evaluated using a series of HRAM Q-TOF data sets including food safety and toxicology screening.