Classifying Petroleum Samples with Waters SYNAPT HDMS and Omics LLC PetroOrg Petroleomics Software Combines the value of Ion Mobility Mass Spectrometry (IM-MS) and accurate mass information with petroleomics data processing to easily characterize petroleum chemical composition ECONOMIC VALUE AND CHEMICAL COMPOSITION OF CRUDE OIL Benefits of using Waters The chemical composition of petroleum determines its economic value. Especially important SYNAPT HDMS and PetroOrg to economic value is the proportion of heteroatoms in crude oil, particularly molecules Petroleomics Software containing nitrogen, sulfur, and oxygen because these species contribute to solid deposition, ■■ Ion mobility in Waters SYNAPT flocculation, catalyst deactivation, storage instability, and refinery corrosion. Light sweet HDMS delivers enhanced crude are low in these heteroatoms, but the world supply of light sweet crude is diminishing, sample deconvolution thus resulting in a world-wide shift to heavier crudes that are rich in heteroatoms. Energy ■■ Easily classify petroleum samples companies seek better analytical methodologies to determine crude oil’s economic value using petroleomics methodology and the level of refining required in order to produce high-value products. and diagrams Analytical Characterization of Crude Oil ■■ Determining heteroatom Mass spectrometric analysis of petroleum is an attractive approach to fully characterizing composition of petroleum samples crude oils, including categorizing crude oil samples by their heteroatom content. Some aids in determining economic value of the earliest innovations in mass spectrometry were directed towards the petroleum ■■ Complementary to GC-MS and NMR industry. However, the extremely high complexity of crude oils offers a significant analyses of petroleum samples challenge to the analytical chemist. Added to that challenge is the difficulty of processing, ■■ The combination of Ion Mobility, visualizing, and interpreting the information rich mass spectral data. MS/MS, and PetroOrg Petroleomics Software increases speed Simplifying Petroleum Analysis with Ion Mobility Mass Spectrometry Technology of analysis and information In recent years, the commercialization of ion mobility technology, used as an additional content gained, delivering stage of gas-phase separation to accurate mass Q-TOF mass spectrometers, has provided rich usable information analytical chemists with an effective methodology for further resolving and deconvoluting highly complex petroleum samples, while maintaining simple and rapid sample introduction using infusion or a thermal atmospheric solids analysis probe (ASAP). By adding an ion mobility dimension through Waters® SYNAPT® HDMS® along with direct access of the HDMS datasets through PetroOrg Petroleomics Software, it is now possible to not only gain enhanced deconvolution through use of ion mobility, but also easily access and correlate structural and isomeric information for petroleum compounds. PetroOrg provides powerful, industry specific information from Waters’ ion mobility data. Petroleomics: Classifying and Visualizing Petroleum Samples For more information Petroleomics diagrams leverage information such as elemental ■■ PetroOrg Petroleomics Software is available from Omics LLC (www.petroorg.com) or by sending an email to compositions, e.g., CcHhNnOoSs, derived from accurate mass information acquired from Q-TOF experiments. PetroOrg [email protected] Petroleomics Software leverages the ion mobility resolution ■■ Waters SYNAPT HDMS is available from Waters Corporation and ordered data, along with high accurate mass, delivered by (www.waters.com/waters/synaptg2si) the Waters SYNAPT HDMS to determine elemental compositions for chemical components in petroleum samples. PetroOrg then generates petroleomics charts and diagrams so that analytical chemists can easily and quickly classify petroleum samples by chemical composition. With PetroOrg Petroleomics Software, molecular formulas derived from Waters SYNAPT HDMS data sets are determined for thousands of mass spectral peaks in an accurate and fast way; the software chemically organizes, visualizes the results, and correlates the mobility dimensions with convenient petroleomics methods and diagrams such as DBE vs. C#, Kendrick, and van Krevelen plots. SYNAPT G2-Si. Waters Corporation 34 Maple Street Milford, MA 01757 U.S.A. Waters, SYNAPT, HDMS, and The Science of What’s Possible are registered trademarks of Waters Corporation. T: 1 508 478 2000 All other trademarks are the property of their respective owners. F: 1 508 872 1990 ©2014 Waters Corporation. Produced in the U.S.A. June 2014 720005061EN LM-PDF www.waters.com.