The introduction of FT-NMR and 2D NMR experiments emphasized how computer processing and software technologies are essential to harness the power of these techniques. NMR data is somewhat different from other forms of analytical data since datasets can be large and contain useful information <i>throughout</i> the acquired FIDs. This is due to the nature of the signal, which needs to be Fourier Transformed to become presentable. Additionally, some signal averaging, noise reduction and digital signal processing (DSP) is done on the instrument. Therefore, the data compression techniques used for other applications, are not applicable to NMR, as they will remove parts of the signal.<br/>Historically a variety of programming languages have been used for NMR software, but there is rarely a single programming language used exclusively, and most comprehensive NMR software applications use compiled modules written in a variety of languages. It is common to write the data acquisition modules in C++, while processing and visualization modules are written in Python. These complex, modular and distributed software packages also have higher memory, bandwidth, and disk space requirements and therefore, may not exhibit acceptable performance, when running on relatively older computer systems.<br/>An alternative technology that is becoming popular is browser-based client applications. In this model, the user performs locally display-adjustment and processing-initiation tasks, while computing-intensive processing is performed on highly resourced, but remote servers. This is particularly appealing for NMR analysis, as it reduces the time that full computer speed is required. The user will mostly operate the software to view the results and scroll through the data, instead of continuously performing calculation-intensive tasks such as multi-dimensional FT, NUS dataset reconstruction, etc. This implementation obviates the need for powerful client computers while offering CPU/disk space/memory cost savings and data portability advantages. However, it poses challenges for the required data transfer speeds and the overall responsiveness of the software. In this presentation, we will examine the modern technologies used for NMR software development and the advantages and drawbacks of each deployment for the programmer and end-user, by demonstrating examples of various implementations.

Exploring modern technologies for NMR data processing software

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.