Fast Compound ID and Interactive 3D-Visualization of Complex High Resolution Mixture Data

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Event Overview:

The continued advance of affordable high resolution mass spectrometers has led to increasingly complex data sets, across a range of disciplines. While better spectrometric resolution opens the door to new understanding of complex systems in general, such as dissolved organic matter or petroleum oil, data visualization developments are also key to communicating results and making discoveries. Yet even recently, data reduction and visualization methods have lagged, involving convoluted use of several software tools and usually focused on 2D Euclidian space or fixed (non-maneuverable) 3D Euclidian space. Some tools are even tailored to single applications.

• Here we show a software application, called “Investigator” that reduces highly complex mass spectra to molecular formula assignments and readily understood 2D and 3D displays.
• The Investigator application is universal, in that it’s not constrained to a single application field or instrument manufacturer. Investigator can directly read all manufacturers’ raw data files.
• Investigator performs an extensive set of complex calculations at high speed, including isotope cluster analysis and de novo chemical formula assignments, using state-of-the-art proprietary algorithms.
• It performs formula identification and complete reduction of all m/z signals (ionization states, isotope clusters, and charge states) associated with each molecule M0 in a complex mixture and maps each M0 as a single “glyph” or plot marker.
• Investigator also incorporates exact retention times for each M0 as a third dimension allowing isomer differentiation in a map (which by definition cannot be achieved with formula information).

Key Learning Objectives:

• Historic perspective – a brief look at how the multi-dimensional-data visualization fever (to produce data “maps”) got started in the 19th century, by French engineer Charles Minard.
• How mass spectrometry has become entangled in the fray and consideration of popular visual maps that have accrued
• How Investigator, a single, universal application, now allows high speed, molecular formula assignments and subsequent presentation of multi-dimensional, visual data plots of any type in 2D and 3D Euclidian space in an interactive framework

Who Should Attend:

• Analytical scientists generally interested in solving complex, mass spectrometry data analysis problems, and then communicating those results via data visualization and other reports. It is particularly important for those involved in chromatography / high resolution mass spectrometry applications.

Speakers

Bob Strife
Senior Scientist
Sierra Analytics

Dr. Robert Strife received his BS degree in Chemistry from Rensselaer Polytechnic Institute in 1976. He entered Purdue university that year and with Professor Ian Jardine, worked on the mass spectral and chromatographic characterization and analysis of complex (600 Da) anti-cancer agents. Part of that work involved heated-probe monitoring of crude plasma (100 ppb spike) extracts at 100 ppb using first-field-free region metastable ion decompositions. One might say this was where his interest in fragmentations and MSMS in general originated. Completing his Ph.D. in 1981 (including two years as a research fellow at the Mayo Clinic), he went on to post-doctoral studies with Dr. Robert Murphy at the Univ. of Colorado Medical School Clinical Mass Spectrometry lab. Here he investigated new analytical methods for the derivatization and analysis of important arachidonic acid metabolites at ppb levels using novel negative-chemical ionization approaches. In 1983 he joined the Procter & Gamble company’s upstream Corporate Research Mass spectrometry Facility at Miami Valley labs, where he was tasked to find and apply new technologies to solve practical problems. His early papers focused on application of quadrupole ion traps, MS(n) based analyses, and novel ion-trap based ionization schemes to generate even or odd-electron molecular and pseudo-molecular ions for analytical purposes. In 2008, he began P&G’s Orbitrap program and quickly moved into the field of mass mapping, demonstrating the first semi-quantitative characterization of a complex bifunctional polymer via non-Kendrick, Normalized Mass Mapping in 2010. This began his general interest in communicating complex FTMS-based information to project teams using data visualization. Since 2018, he has worked for Sierra Analytics, continuing the development of the Investigator application.

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