The convergent analytical lab

By John McCarthy

Today’s next-generation, multidisciplinary ELNs improve individual and team productivity, enhance project team collaboration, and connect scientists with the systems they use every day. ELNs are helping analytical labs move beyond paperless to a truly convergent, more collaborative, and information-driven R&D environment.

“The ability to push sample information and methods from the ELN to a variety of instruments and then pull the data from the instruments back into the ELN is a major benefit of today’s convergent electronic lab environment.”
-John McCarthy

Analytical labs’ extensive adoption of laboratory information management systems (LIMS) over the last 15 years has demonstrated how an electronic lab environment can improve scientists’ efficiency and productivity. Integrating LIMS with chromatography data systems (CDS), scientific data management systems (SDMS), and data acquisition/analysis tools has revolutionized the analytical lab, but the transition to a fully electronic lab environment has only just begun.

Today, the latest generation of electronic laboratory notebooks (ELNs) is accelerating the convergence of instrument data, lab information, project knowledge, conclusions, and decisions as never before. Indeed, over the past ten years the ELN has evolved from a basic data capture tool to a mainstream system with LIMS-like capabilities supporting workflow automation, data analysis, and visualization. 

Next-generation ELNs improve individual and team productivity by moving tedious, paper-based documentation to more efficient electronic workflows where scientific know-how is accessible, searchable, and reusable within a wider scientific community. By seamlessly connecting scientists with the methods, instruments, software, and information with which they work every day, ELNs improve information use and reuse. They also enable project teams to design better experiments and make better informed decisions, even when working with far-flung “virtual” partners in industry and academia.

In assessing how today’s next-generation, multidisciplinary ELNs can help analytical labs move beyond just paperless to a more convergent, information-driven R&D environment, it is useful to consider how ELNs:
•    Improve individual and project team productivity
•    Enhance collaboration
•    Connect scientists with the systems they use every day

Improving individual and project team productivity

Capturing analytical methods with enough detail so that other groups can successfully run them is a huge challenge for analytical labs, especially for those working with external partners. Today’s ELN addresses this hurdle by providing three standard templates specific to common analytical workflows: method development, method validation, and method execution.

The ELN supports a flexible, free-flowing approach to developing and recording analytical methods, e.g., preparing buffers, documenting mobile phases, and developing high performance liquid chromatography (HPLC) purity techniques. When it comes to method validation and execution, however, the ELN offers more rigid templates, especially for regulated environments. For example, notebook forms can force sequential data entry, pre-defined signing requirements, and deviation flagging during method execution. This provides the stringency and structure analytical labs require when executing methods for release candidates (as required when running HPLC stability tests, for instance).

Capturing process, data, and observations in one place

Most importantly, the ELN enables analytical scientists to capture the entire context of what they do—documenting processes, data, and scientific observations in a single, easily shared repository. This is critical when scientists are refining analytical methods so that colleagues and partners can perform them consistently.

Using today’s ELN, scientists can create and share standard methods, recipes, and procedures using a property data set that includes fields for both planned and actual values. Scientists can rapidly create tables for serial or parallel dilutions, specifying sample materials, diluents, transfer/fill amounts, and dilution types while the ELN automatically handles routine calculations such as concentrations and diluent factors. Most importantly, with all form fields indexed and searchable, samples and sample data are traceable as they pass from the analytical lab to process chemistry, formulations chemistry, and other domains across the lifetime of the samples.

Adding convenient spreadsheet capabilities

Today’s ELN offers built-in spreadsheet capabilities. Scientists can rapidly create, edit, and graph data using integrated notebook spreadsheets that support import from and export to Microsoft Excel workbooks and the auditing of changes to individual cells. Scientists no longer need to double-click on an Excel workbook and go out to Excel to manipulate their data. They can do this directly in the ELN. 

Working in regulated environments

For analytical labs operating in regulated environments, the modern ELN offers electronic signatures, audit trails, document and section-level versioning, and security supporting 21 CFR Part 11 requirements and current Good Laboratory Practices. The ELN also offers the ability to track, audit, and view changes across the document lifecycle. Different departments can apply their own business rules on a section-by-section basis, flexibly accommodating independent authors, reviewers, work processes, validation requirements, and audit trails as necessary.

Labs that are currently using the next-generation ELN point to significant cost reductions and up to 20 percent productivity improvements resulting from streamlined method development/validation/execution, faster sample preparation, convenient spreadsheet analysis, predefined forms, cloning of experiments, and other productivity improvements made possible by today’s electronic lab environment.

Figure 1. Integration between the modern ELN and an enterprise content management system enables analytical scientists to move entire files or a selected subset of data to the ELN while also providing links to the raw data record for record retention.

Enhancing collaboration

ELNs foster improved collaboration by feeding optimized and validated methods to groups responsible for method execution and by helping to coordinate the many parallel tasks involved in analytical studies.

Analytical labs depend upon hundreds and sometimes thousands of standard operating and testing procedures. In this complex procedure-driven environment, the ELN provides a central repository for the most recent, validated, and approved methodologies, making it easier for analytical scientists to access current, correct analytical methods. The ELN also links scientists in method development with scientists in method execution, enabling them to provide instant feedback on the success or failure of evolving analytical methods.

In a typical analytical lab, many scientists and technicians execute various tasks in parallel, and this requires careful planning to ensure timely results. Some scientists handle titration, gravimetry, or crystallography. Others perform gas chromatography, mass spectrometry, or nuclear magnetic resonance spectroscopy. Principal investigators set up study designs. Lab heads manage the analysis required to move compounds forward or pass formulations to the clinic. All team members need to access core project information from different points of view and at different times to accomplish their assigned tasks and move projects forward.

By supporting dynamic experiment referencing, flexible cross-experiment reporting, and integrated work request management across scientific domains, today’s multidisciplinary ELN helps scientists communicate seamlessly and collaborate effectively within and across project team boundaries. 

Linking related samples, work, and results

Working within the ELN, analytical scientists can quickly and easily create bidirectional hyperlinks to referenced experiments, even to objects outside the ELN—the key point here being that the data is not copied. Instead, the notebook references the original source data in another researcher’s notebook, providing a detailed view into the most current data available and minimizing additional investigative work. By referencing a Waters Empower CDS report, an analytical method, or a stability study, for example, an analytical scientist can quickly build up a summary experiment incorporating all the work that has been completed to date for a particular sample. The ELN enables scientists to unambiguously associate samples with data acquired over multiple experiments and then route the data to appropriate requestors in different scientific disciplines without transcription errors. With an ELN, scientists are better able to replicate their colleagues’ successes while avoiding prior failures.

Flexible cross-experiment reporting

The analytical lab’s “deliverable” is typically a summary report consolidating multiple analytical test results. Creating this report can involve tedious searching and extraction of key results from different analytical tests spread across multiple LIMS, CDS, and local files. The ELN simplifies this effort by providing standard reporting templates that enable scientists to extract specific information into structured reports, including the methods they used, the data they captured, and, most critically, their observations as they ran the methods. Working with an ELN, scientists can quickly combine multiple experiments into a single summary electronic report containing just the information they need for a given customer.

Integrated materials and work request management

Analytical labs are constantly looking for more efficient ways to move samples and work requests between colleagues while also tracking their status at any given time. Lab managers typically manage incoming samples and work requests using a LIMS or a spreadsheet, both of which can require time-consuming manual updating. The ELN offers an improved approach. Integrating a laboratory work request and materials management system directly with the ELN automates and streamlines the tracking of physical materials and lab activities from early design through validation, execution, analysis, and reporting—eliminating process bottlenecks, reducing cycle times, and improving lab efficiency.

Connecting scientists with the systems they use every day

The ability to push sample information and methods from the ELN to a variety of instruments and then pull the data from the instruments back into the ELN is a major benefit of today’s convergent electronic lab environment. In this respect, two-way integration between the next-generation ELN and leading chromatography data systems such as Thermo Scientific Atlas CDS and Waters Empower CDS eliminates repetitious and error-prone manual data entry while also enabling scientists to interact with real-time chromatography data within the ELN.

Likewise, linking the notebook with commonly used scientific data management systems like Waters NuGenesis and Agilent OpenLAB makes it possible for scientists to summarize their experimental findings based on the methodologies captured in their ELNs while simultaneously capturing raw data and results from a variety of laboratory instruments. Some labs are using systems like OpenLAB as the reference retention repository for their intellectual property. Tight notebook integration with such systems offers scientists a powerful tool for capturing, sharing, and reusing a lab’s critical experiment and instrument data.

To further enhance lab efficiency, the modern ELN enables scientists to acquire weights directly from most modern laboratory balances. Eliminating the need to print weights off and glue them into a paper notebook speeds science by removing labor-intensive “arts and crafts” projects from the scientist’s repertoire. Other efficiency boosters include the ability to retrieve up-to-date calibration information and, if necessary, run daily balance checks without leaving the notebook.

In summary, today’s next generation ELN is much more than just a tool for recording, reporting, and reusing experiments in a paperless world. By efficiently managing the flow of information and tasks among scientists, software, and instruments, the ELN is moving analytical labs to a more convergent, information-driven, and efficient electronic lab environment.

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Biography

John McCarthy is VP Product Management Strategy with Symyx Technologies, Inc. He has worked in life sciences research and informatics for 20 years. His areas of interest are capturing, managing, and integrating information within the discovery process with a focus on how this information can be transformed into knowledge by scientists in various disciplines and roles.