Petroleomics: Everything You Need to Know

Over the past decade, petroleomics has redefined how scientists analyse and characterise petroleum. Powered by ultra-high-resolution mass spectrometry, the field allows researchers to profile petroleum at the molecular level. With the average petroleum oil sample containing more than 20,000 unique elemental compositions, petroleomics has emerged as an invaluable tool for characterising crude.  

Defining petroleomics

Petroleomics is a field dedicated to fingerprinting oil and mapping composition at the molecular level. Advanced analytical instruments and data analysis methods are used to reveal high-quality and extremely detailed information about the unique composition of a sample.

As well as profiling all the individual chemical constituents present in a petroleum sample, petroleomics analyses the interactions that take place between the components. This allows researchers to develop a complete profile of a petroleum oil sample.

Profiling oil before petroleomics

Before petroleomics stormed onto the scene, characterising crude oil was limited to a handful of bulk properties. This included basic properties such as viscosity and density, as well as osmotic pressure. Simple wet chemical separations were used to determine properties such as boiling point and solubility. While useful, these elementary techniques offered limited insight into the characteristics of a petroleum oil sample.

The advent of petroleomics

Industry analysts credit three main drivers for the sudden advent of petroleomics over the past decade:

• A sudden increase in the cost of crude oil in the late 2000s

This prompted buyers to pay more attention to the quality of products and triggered a heightened interest in the unique characteristics of crude. Despite the price slump experienced during the COVID-19 pandemic, analysts are predicting oil prices will hit multi-year highs by the end of 2021.   

• A pivot towards heavier and more acidic crude oil

This shift in market preferences was prompted by a slump in the supply of light and sweet oils with low sulphur content. Buyers started to covet heavier and more acidic oil, which forced the industry to develop more advanced petroleomics techniques to meet the demands of buyers.

• The introduction of ultra-high-resolution mass spectrometry

The introduction of new technologies such as ultra-high-resolution mass spectrometry allowed researchers to separate, analyse and identify thousands of unique crude oil components. Instruments were compact and affordable from the beginning, making petroleomics achievable for even the most budget-conscious companies and buyers.

In 2000, these three factors led to the first petroleum analysis project using Electrospray Ionisation (ESI) technology. The research was spearheaded by Zhan and Fen, a pair of scientists who used ESI and low-resolution MS to characterise petroleum distillates. Petroleum analysis has continued to evolve and advance over past two decades and is now fundamental to the industry.

The key roles of petroleomics

Quality control is the key driver of the petroleomics industry. Characterising crude improves transparency for buyers, allowing them to make smarter and more informed decisions. Below, we explore the key roles of petroleomics in more detail:

• Maintaining industry integrity

For buyers, petroleomics has proved highly useful when it comes to quality control and assurance. The ability to characterise petroleum samples in detail has helped to improve the integrity of the oil industry and allow buyers to confirm the geochemical origins of a product, as well as variables such as extraction method, maturity, distillation cut and catalytic processing methods used.

• Maximising efficiency

Mapping the molecular composition of crude oil is an important part of maximising efficiency during the processing and refining stages. Ultra-high resolution mass spectrometry is used to detect and quantify individual components, with data used to determine the suitability of a sample.

Heteroatom-containing organic compounds are of particular interest as they can result in the build-up of deposits on expensive equipment. This class of compound can also accelerate corrosion and compromise the performance of equipment, as well as reduce the quality of the finished product.

A variety of advanced ambient ionisation methods, including ESI, APPI and APCI, are used to detect and ionise compounds containing heteroatom. American-owned scientific instrument manufacturer Bruker is an industry-leader in ultra-high resolution mass spectrometry equipment used for petroleomics. Advanced MS equipment allows scientists to go beyond bulk parameters such as sulphur, nickel and nitrogen content and generate a detailed list of compounds.

The role of Ultra-High-Resolution Mass Spectrometry

The novel petroleomics field has been largely fuelled by High-Resolution Mass Spectrometry (HRMS). One of the most powerful tools available to petroleum researchers, HRMS offers the highest possible mass-to-charge ratio (m/z) measurements using advanced analytical techniques such as Fourier transform ion cyclotron resonance, time of flight and Orbitrap. These high-resolution instruments produce data that’s around 20 times more detailed than low-resolution counterparts.  

Ultra-High-Resolution Mass Spectrometry has elevated the capabilities of HRMS to new heights, with advanced instruments and technologies continually pushing the boundaries of what’s possible in petroleomics laboratories. As well as ultra-high-resolution instruments, petroleomics professionals are continually on the hunt for new data analysis procedures, separation methods, experimental techniques and other breakthroughs designed to improve results.

High-Performance Liquid Chromatography (HPLC) and petroleomics

High-Performance Liquid Chromatography (HPLC) is another core analytical technique utilised in the petroleomics industry. Often used as a predecessor to high-resolution mass spectrometric analysis, HPLC is a useful tool for separating, identifying and quantifying individual components of a liquid sample.  

Petroleomics and environmental activism

The MagLab, a high-tech facility funded by the National Science Foundation and the State of Florida, is a global leader in petroleomics. Equipped with high-resolution ion cyclotron resonance (ICR) mass spectrometers, the facility has allowed researchers to isolate and identify tens of thousands of unique molecules present in a single drop of crude oil. Profiling these complex hydrocarbons means the team can not only characterise individual petroleum samples, but also map how they change over time and respond to environmental stimuli such as bacteria and weather.

One of the latest projects saw MagLab researchers investigate the effects of photooxidation on road asphalt manufactured with a binder containing petroleum-derived compounds. The team were concerned with how photooxidation, a process that’s powered by sunlight and changes the composition of an oil, can trigger the release of water-soluble organic pollutants into the environment.

“The long-term stability of petroleum-derived materials in the environment has always been a curiosity of mine,” says Ryan Rodgers, director of petroleum applications and of the Future Fuels Institute at the MagLab.  “Knowing their compositional and structural complexity, it seemed highly unlikely that they would be environmentally benign. How do silky smooth black roads turn into grey, rough roads? And where the heck did all the asphalt go?” 

After obtaining a road sample, Rodgers and his team exposed it to artificial UV rays and water to mimic the effects of sunlight and rain. They then analysed the water runoff using petroleomics techniques and identified a myriad of toxic, petroleum-derived compounds.

“We have definitively shown that asphalt binder has the potential to generate water–soluble contaminants, but the impact and fate of these will be the subject of future research,” adds Rodgers. 

The challenges of molecular characterisation

Despite the significant advances that have been made over the past few decades, characterising the molecular structures of petroleum samples continues to present an array of analytical challenges. One of the biggest hurdles has been creating high-powered software with the capabilities to process the huge amounts of data generated by petroleomics laboratories. Software solutions such as PetroOrg and Composer by Sierra Analytics are widely used for molecular composition analysis, though industry experts stress there’s still room for improvement.

“The detailed molecular characterisation of petroleum-related samples by mass spectrometry, often referred to as petroleomics, continues to present significant analytical challenges. As a result, petroleomics continues to be a driving force for the development of new ultrahigh resolution instrumentation, experimental methods, and data analysis procedures,” reads the ‘Petroleomics: Tools, Challenges, and Developments’ abstract. “To address the growing size and complexity of the data generated, vital software tools for data processing, analysis, and visualisation continue to be developed.

As well as the petrochemical industry, the authors maintain that advances in petroleomics software will support other fields such as energy and environmental science.

Secure your invitation to PEFTEC 2021

Want to stay up to the minute with the latest petroleum and manufacturing technologies? Don’t miss PEFTEC 2021, a virtual analytical conference featuring keynote lectures, presentations and panel discussions by renowned scientists, researchers and industry professionals from around the world.

“The program will allow Industry-Institute-Individuals-Interaction in this field and to learn the latest updates on the developments and future needs from each other,” says Anupam Giri, PEFTEC Conference Chairman and lead scientist at Saudi-based chemical manufacturing company, SABIC. “Students, academic researchers, industrial technologists and process developers will be highly benefitted from this conference in understanding the current status and in re-defining the scope of Analytics in near future in the field of Petroleomics.”

To find out more about the virtual event, check out the program and find out more about keynote speakers and other high-profile guests, head to the official PEFTEC page hosted by ILM Exhibitions.