Advance analytics to keep pace with production
Predicting the state of the energy industry a year or two from now is difficult. At best, potential scenarios can be envisioned, as in the International Energy Agency’s (IEA) World Energy Outlook 2016. Through this analysis of data and market reports, the IEA casts its projections for different scenarios to the year 2040. The IEA expects the fastest growth to occur in renewable energy, given recent climate pledges by global governments.
Predicting the state of the energy industry a year or two from now is difficult. Looking ahead several decades from now is virtually impossible. At best, potential scenarios can be envisioned, as in the International Energy Agency’s (IEA) World Energy Outlook 2016. Through this analysis of data and market reports, the IEA casts its projections for different scenarios to the year 2040. The IEA expects the fastest growth to occur in renewable energy, given recent climate pledges by global governments.
Regardless of the rise of renewables, the IEA also confidently predicts that growing energy needs will continue to drive demand for all modern fuels. In fact, fossil fuels are expected to remain the mainstay of the global energy system; the predicted demand for oil will top 100 MMbpd.
What does this mean for the hydrocarbon processing industry (HPI)? To fulfill this growing demand, companies are under constant pressure to boost production. As plants push for greater productivity, it is essential that their analytical capabilities keep pace. New advances in laboratory systems and technologies promise increased versatility and effectiveness to ensure quality control and production efficiency. However, labs in high-production environments have approached these advances cautiously. Their concern: Increasing system complexity may make their daily tests and runs more time-consuming, a risk they cannot afford to take in a 24/7 production cycle, where any delay is costly.
Still, it is becoming evident to companies that the benefits largely outweigh the risks when it comes to adopting advanced methods that can increase the efficacy of their analytics. One area where this has become abundantly clear is the increasing reliance of labs on the powerful combination of chromatography and mass spectrometry (MS). Together, these techniques offer an unmatched ability to determine exactly what is in a sample.
In hydrocarbon processing, sample matrices are extremely complex. Traditional gas chromatography (GC) provides the separation power for these matrices, but given the number of components, involved identification can be challenging. This is where MS, which measures the masses within a sample by bombarding the sample with electrons to break it into ions that can be separated based on their mass-to-charge ratio, comes into play.
At one time, many considered MS too complex for everyday use. When it was used, it was only for the highly trained. However, in modern labs and production facilities, MS has become more common for routine analysis.
When combined, GC-MS is capable of even higher sensitivity, and more effective and efficient separation and identification of components (FIG. 1). GC-MS is the analysis method of choice for smaller and volatile molecules, such as benzenes, alcohols and aromatics, and it can be used to study liquid, gaseous and solid samples. Many advantages of using GC-MS for compound analysis exist, including its ability to separate complex mixtures, quantify analyses and determine trace levels of organic contamination.
FIG. 1. Managing chromatography and mass spectrometry instrumentation in a single solution simplifies training and support and reduced operating costs.
For the chemical and biochemical industries, GC-MS is uniquely suited for a wide range of applications, from production and quality analysis/quality control (QA/QC) to compliance with regulatory and standards bodies. Increasingly, GC-MS is used in standard methods overseen by regulatory bodies, including the American Society for Testing and Materials (ASTM), the International Organization for Standardization (ISO) and Deutsches Institut für Normung e.V. (DIN), the German institute for standardization. To comply with all applicable standards, complete solutions, including hardware, software and templates, are now available to allow labs to fully realize the potential of GC-MS.
Taking advantage of GC-MS
The use of GC-MS for routine applications is becoming increasingly popular, but it is still not commonplace in hydrocarbon processing environments. Companies considering upgrading to GC-MS must study the time it will take to adapt to a new system, and ensure that they will be supported by technology that enables rapid, thorough and compliant analysis and reporting.
For high-production labs, timeliness and efficiency are critical. Running 24/7 does not mean that accuracy and reproducibility of analyses are any less important. When labs undertake GC-MS analyses, it becomes increasingly important for users to account for all variables that might have an impact on results—from instrument calibration to data entry—and provide evidence that each step was executed properly. To meet high standards in both productivity and quality, modern labs rely heavily on their lab management software.
Typically, labs use a laboratory information management system (LIMS) and a chromatography data system (CDS), as well as spreadsheets and paper-based methods. In this setup, any given task, from pulling a sample or entering sample lists to analysis in the lab notebook and updating the CDS log, can require multiple steps to complete. Users must then manually transfer results to a spreadsheet for further calculations. This process is time-consuming and prone to errors, requiring the lab manager to approve calculations and re-enter them into a notebook or into the LIMS.
As an alternative to software and paper methods, labs can essentially eliminate all manual processes by more tightly integrating a LIMS with a CDS (FIG. 2). The integrated system provides a single, streamlined, automated process that can address a range of common issues, from simplifying shiftwork to minimizing downtime.
FIG. 2. Integrating a LIMS with a CDS provides a single, streamlined, automated process that addresses a range of common issues.
Simplifying shiftwork and reducing human error
In labs that operate 24/7, producers run multiple shifts, and multiple users operate analytical instruments. Shiftwork is necessary, but it increases the likelihood of inconsistency, particularly when not all users are well-trained. Details—including instrument conditions, injection sequence requirements and different techniques for calculating results—create complexity for operators, reducing efficiency and increasing the risk of errors. Humans make an average of three to six mistakes for every 1,000 lab transcribed readings, and these potentially lead to hundreds of errors each day in a paper-based laboratory. This risk level is unacceptable in GC-MS analysis, where even the smallest error can render a result invalid. To ensure valid results, labs must comprehensively monitor the execution of all lab processes.
In many labs, batch review and the reprocessing of chromatography data are the most time-consuming and user error-prone processes, requiring users to repeatedly batch process the entire sequence just to view the effect of changes. Insufficient data visualization, coupled with tedious, repetitive integration and multi-step batch processing, can add significant amounts of time to the process. However, labs can avoid undertaking this manual, multi-step process with a CDS, which offers dynamic data processing to ensure that the selections and changes made are instantly reflected in the data and results (for all injections of the sequences), saving time in data processing.
In addition, a CDS working in tandem with a LIMS makes it possible to build and publish easy-to-follow workflows that capture all unique aspects of a chromatography process, and guides the operator through a minimal number of choices necessary to run it. Once an operator selects an instrument, specifies the number of samples, sets the starting vial position and begins the analysis, the software runs the chromatography analysis, processes the data and produces final results.
A seamlessly integrated system ensures consistency and greatly reduces the chance that user error can slow or, in extreme cases, stop production. By reducing the number of steps needed to perform chromatography workflows, the CDS ensures that procedural rules and guidelines are followed accurately. These benefits are important for routine analyses in quality control and compliance monitoring, and they also can help with common R&D and method development tasks, such as scouting, gradient development and method validation.
When a user does make an error, it is best to discover it at the beginning of a run, rather than at the run’s end. An integrated system enables automated execution, allowing for unattended in-run decisions based on actual chromatographic results. This system provides producers with a more dynamic way to monitor and manage analytical anomalies.
Maintaining productivity by minimizing downtime
User error is not the only risk factor for halted production. Network outages are another concern, and a CDS can maintain lab operations during an outage. As labs strive to maintain the highest possible instrument uptime, it is essential to ensure that instrument operators can continue their work and know that generated results will be secure and accessible. If the network goes down, whether planned or not, the CDS keeps instruments running, ensures that data is available for processing and allows operators to create and run new sequences.
Another concern is instrument downtime and delayed QA due to poorly maintained or improperly calibrated instruments. GC analyzers must be regularly maintained and calibrated to deliver accurate results. An integrated CDS and LIMS is designed to manage instrument tracking, a burden that can be genuinely unmanageable for the software’s human counterparts. CDS and LIMS have built-in instrument qualification and service schedules, providing elapsed-time tools that alert users well in advance of possible downtime. Parts that wear most often can be monitored more closely for greater vigilance.
Even when all instruments are operating at 100%, and data is required quickly and in a set format, delays in data presentation and delivery can be as costly as instrument downtime. With a built-in reporting engine, the CDS can perform all necessary calculations, preventing time-consuming and error-prone transcription of data to external spreadsheets. Working in concert with the LIMS, CDS data is always ready for on-demand, rapid decision-making.
Advantages of integrated solution
MS has been described as the “Swiss Army knife of the analytical field,” and this includes chemical and petrochemical labs. Like any tool, it must be used properly, consistently and with care.
GC-MS also has great potential in a high-production environment, but only if operators are effectively guided and supported. Traditionally, MS instrumentation operated using its own software, while other chromatography instruments were controlled using a CDS. Integrating the LIMS and CDS combines the instrumentation, creating an easy-to-use client-server software with only one system to install, validate and learn. All data is stored centrally, securely and compliantly, enabling producers to push production without the constant concern that their analytical capabilities for ensuring QC and production efficiency cannot keep pace.
Advantages of a CDS and integrated LIMS include:
- Central storage of data (accessibility, backup/archiving)—MS provides extensive qualitative and quantitative information about samples, and the technique is increasingly common in QC testing. Managing the GC and MS instrumentation in a single, integrated solution simplifies training and support and reduces operation costs. Information is stored in the instrument firmware, ensuring that data is recorded and maintained continuously, even if a module is removed or exchanged. The CDS can be run on a single workstation, a standard network connecting one or multiple laboratories, or even in multi-site deployment connecting different regions to one central data center.
- Accelerated data analysis—Dynamic, interactive data processing detects peak start and end times. Advanced algorithms can distinguish true peaks from noise, using curve-fitting techniques to locate peak maxima and inflection points. Users can assign peak baselines without entering a long list of detection parameters. Simple responses can be input to instantly integrate every chromatogram in the sequence.
- Simplified data evaluation—When evaluating data, analysts are often presented with too much or, more commonly, insufficient onscreen data. They may spend hours opening and closing data files, metadata and associated reports to analyze samples. A CDS accelerates and simplifies data analysis by providing all relevant information needed for processing data.
- Compliance with multiple regulations and standards—Labs must comply with internal guidelines and external regulations to ensure data integrity. For hydrocarbon processing laboratories, standards such as ISO 17025 have become a necessity for ensuring conformance and customer satisfaction. Adherence to ISO 17025 standards, which cover everything from contract review to method validation and QA, requires more than checking a few boxes. With multiple, complex sections needing to be addressed within the standard, it is nearly impossible to manage without software assistance.
Rather than requiring lab managers to remember the exact standardized steps needed to comply with each guideline, software and instrument qualification routines and monitoring automate the process. Leveraging technology allows labs to achieve the highest level of data integrity and traceability, and enables the generation of electronic reports and signatures. The software ensures that labs satisfy regulatory requirements without sacrificing efficiency.
For an onsite or third-party laboratory in the oil and gas industry, lab management software can provide built-in functionality that will save time, money and months of aggravation that can be associated with customer software development. Once work is complete, the LIMS also plays an important role in matching final delivery and pricing to the scope of work. The LIMS tracks the handling of surface and subsurface oil and gas samples at all stages of the extraction and refining process, from delivery to the lab to the return of results to the customer.
- Remote control of instrument and remote data processing—Designed for the rigors of a high-production environment, a CDS can provide a simple system to manage and maintain without relying on external IT or programming resources. To ease lab management, companies are beginning to build applications that allow operators to view and control instruments and workflows remotely.
- Connection to complementary laboratory software, particularly a LIMS—Integrating a CDS with a LIMS allows labs to turn data into actionable knowledge by providing sophisticated data processing, visualization, and search and data-mining capabilities. Once data is returned to the LIMS, users can review the chromatography and MS data in the context of entire products, batches or lots, as well as sample information. This gives the lab a complete overview and alerts when processes are drifting toward nonconformance. Integrating a LIMS and CDS also simplifies training and reduces operating costs by providing access to all data within the same platform and user environment.
Performance reporting
The advantages matter little without proper reporting of results to senior decision-makers tasked with improving efficiency and productivity. The CDS software provides reporting tools to meet the requirements of any organization, offering report templates and customizable options to effectively demonstrate results. With an integrated LIMS enabling actionable data across the enterprise, management can move quickly to respond to market trends and new regulations, or recognize and capitalize on cost-saving or margin-growing opportunities.
Advancing analytics is not a one-time overhaul, but is rather a constant process of innovation. As companies consider new capabilities and set new business goals, labs must update their own systems and processes in tandem. HP
The Author
Van Cann, B. - Thermo Fisher Scientific, Breda, The Netherlands
Barbara Van Cann is a Product Marketing Manager for Chromatography Software in the Enterprise Chromeleon Data System organization at Thermo Fisher Scientific. She is responsible for the applied markets, and her background includes more than 20 yr of experience in the field of analytical chemistry, chromatography hardware and computer software.
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