Teaching NMR spectra analysis with nmr.cheminfo.org

Abstract

Teaching spectra analysis and structure elucidation requires students to get trained on real problems. This involves solving exercises of increasing complexity and when necessary using computational tools. Although desktop software packages exist for this purpose, nmr.cheminfo.org platform offers students an online alternative. It provides a set of exercises and tools to help solving them. Only a small number of exercises are currently available, but contributors are invited to submit new ones and suggest new types of problems.

NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform

“…Here, one set including eight examples consisting exclusively of one-dimensional 1 H and 13 C NMR spectra and eight additional exercises including a combination of 1 H, 13 C, COSY, HSQC, and HMBC experiments provide quiz material for intermediate to more advanced students. A third group of exercises includes additional experiments e.g., NOESY or 1D NOE spectra and 1D/2D heteronuclear experiments including nuclei such as 15 N or 19 F [43]. For all three exercise collections, students may draw a derived structure and control online if their suggestion is correct.…”

“…Many tasks that required locally installed software before can now be easily performed using web applications (e.g., cloud office services), making the web browser a powerful platform for specialized data handling applications. This trend has not been withheld from science: With the advent of web tools for the online representation and manipulation of scientific data [14][15][16][17] and the development of software for spectroscopy visu-alization [18][19][20][21][22][23][24][25][26], new possibilities to use web-based strategies for teaching evolved [27][28][29]. In this context, we provide undergraduate students with a series of interactive exercises of varying difficulty that are solved directly from a web browser (Figure 1).…”

Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry

“…The articles [8][9][10][18][19][20] are a (probably incomplete) list. There are also software solutions and products that incorporate nmrshiftdb2 data or software including nmrdb 21 and chemotion. 22 Structure elucidation is a field where databases are particularly useful.…”

Improved Prediction of Carbonless NMR Spectra by the Machine Learning of Theoretical and Fragment Descriptors for Environmental Mixture Analysis

“…21 These descriptors related to the composition were used as explanatory variables, which were common between training and test sets (Figure S1 and Table S1). For the J-coupling prediction, the presence or absence of experimental J-splitting was determined by the openchemlib-extended library of the cheminfo platform, 28 and only nondegenerate atomic pairs with experimental J-splitting were used for the ML predictive modeling. First, an ML predictive model of J-coupling was established using nine algorithms in order to determine the best predictive method as well as the most efficient hyperparameters.…”