TReNDS—software for reaction monitoring with time‐resolved non‐uniform sampling

Abstract

<div lang="en" class="abs"><p class="abs_header">Abstract</p><p>NMR spectroscopy, used routinely for structure elucidation, has also become a widely applied tool for process and reaction monitoring. However, the most informative of NMR methods—correlation experiments—are often useless in this kind of applications. The traditional sampling of a multidimensional FID is usually time‐consuming, and thus, the reaction‐monitoring toolbox was practically limited to 1D experiments (with rare exceptions, e.g., single‐scan or fast‐sampling experiments). Recently, the technique of time‐resolved non‐uniform sampling (TR‐NUS) has been proposed, which allows to use standard multidimensional pulse sequences preserving the temporal resolution close to that achievable in 1D experiments. However, the method existed only as a prototype and did not allow on‐the‐fly processing during the reaction.</p><p>In this paper, we introduce TReNDS: free, user‐friendly software kit for acquisition and processing of TR‐NUS data. The program works on Bruker, Agilent, and Magritek spectrometers, allowing to carry out up to four experiments with interleaved TR‐NUS. The performance of the program is demonstrated on the example of enzymatic hydrolysis of sucrose.</p></div>