Streamlining Structure Elucidation Workflows
Kristóf Cank, a member of a chemistry research group, shared his firsthand experience of how Spectrus Processor JS helped to improve his group’s data handling and analysis.
The group is based at the Department of Chemistry & Biochemistry, University of North Carolina at Greensboro (UNCG), and specializes in isolating and characterizing bioactive secondary metabolites from natural sources. The team isolates, purifies, and analyzes hundreds of fungal extracts on a regular basis, ultimately producing pure compounds whose structures must be elucidated. They characterize small and large molecules daily using several NMR instruments on and off campus. Their research includes identifying compounds that could one day support drug discovery in areas such as cancer and malaria.
This high-throughput and diverse workflow means that the team frequently collects NMR data, both 1D and 2D, on multiple different NMR instruments, at different locations, and across various stages of purification and structure verification.
The Bottleneck: Multiple Instruments & Scattered Data
The research group works with several NMR spectrometers, including 400 and 500 MHz instruments on campus and a 700 MHz Agilent instrument housed at a shared facility across town. This means that researchers often have to collect data using a variety of vendor software packages and manually transfer their files, before analyzing the data on a shared computer with the appropriate software license.
This caused several challenges:
- Limited access: Data processing was restricted to licensed computers, requiring coordination
- Inefficient workflows: Switching between vendor software increased training needs and slowed tasks
- Inconsistent reporting: Maintaining uniform data processing and report style across the lab was difficult
- Delays: Scheduling, commuting, and software access caused cumulative slowdowns
Overall, even simple data processing tasks added unnecessary friction to their natural product workflow.
The Solution: Unified and Flexible Data Processing in the Browser
The group adopted Spectrus Processor JS which enabled a consistent and accessible environment for NMR,.
Researchers can try Spectrus Processor JS for free, gaining browser-based access to explore its features, including mass spec, chromatography, UV and FTIR data processing, in their own workflows.
The benefits of using Spectrus Processor JS were clear:
Streamlined Workflows
- The browser-based platform allows users to upload, process, and interpret data from any computer or device with internet access, eliminating the dependency on specific licensed workstations.
Accessible Data Processing
- By running entirely in the browser, Spectrus Processor JS allows researchers to access and continue working with their NMR data from different locations, without being tied to a single computer or operating system.
Intuitive Interface
- The interface is easy to explore, even for new users. Processing tools are clearly labelled and straightforward to find and use, allowing users to begin working confidently with minimal guidance.
“My initial thoughts were ‘oh wow, this is actually much easier to use than I thought’ … I was quite surprised by how smoothly the experience unfolded, and how intuitive the user interface was.” – Kristόf Cank (Department of Chemistry, University of North Carolina Greensboro, Greensboro, NC, USA)
Configurable Workspace
- The application supports simultaneous viewing of multiple 1D and 2D spectra, tables, and structures. Users can arrange windows to suit their analysis needs and assign structures to peaks within the same workspace.
Standardized Reporting
- Customizable reports capture processed spectra along with key experimental details, including acquisition parameters, solvent, and instrument information, supporting consistent documentation and publication-ready outputs.
Uniform Data Archiving
- Uniform documentation across all compounds in the group’s library facilitates future re‑analysis, consistent archiving, and easier handovers between lab members.
“I love how I can customize my report. The reporting feature of Spectrus Processor JS allows us to generate reports that we can store in a way that if someone comes back a couple years later, they can easily look at these reports.” – Kristόf Cank
The Impact: Efficiency, Flexibility, and Confidence for Structural Elucidation
The combined benefits of accessibility, ease of use, speed, customization, and reporting made an immediate difference to the group. Spectrus Processor JS simplified natural product characterization and structure elucidation by eliminating logistical obstacles caused by distributed instrumentation and limited desktop licenses.
“[Spectrus Processor JS] just makes our life much easier. … I can go home or I can come back to our laboratory computer and analyze the data there. There’s no more figuring out where should I analyze, what time or how, it just makes my life much, much easier.”
Adopting Spectrus Processor JS brought immediate and tangible benefits:
- Eliminated bottlenecks related to software license location
- Accelerated routine processing, freeing researchers to focus on more challenging tasks
- Standardized reports and archiving across hundreds of compounds
- Confident new group members are able to contribute effectively from day one
By replacing a fragmented ecosystem of vendor-specific software and constrained workstation licenses with a browser-based, vendor-neutral processing application, researchers at UNCG improved their lab’s data handling, reporting, and archiving. These clear, immediate benefits make Spectrus Processor JS an ideal solution for any laboratory focused on structure elucidation and verification.
Try Spectrus Processor JS for Free
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