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ACD/Labs Blog

Arvin Moser
An effective elucidator is capable of connecting information from multiple sources with the goal of eliminating the inconsistent candidates. In this puzzle, the candidates are molecular formulae (MFs). The previous blog listed 4 potential MFs differing in mass difference and RDBE. The mass difference is not a good filter as the mass differences for the...

Arvin Moser
When the spectral data is sparse, the list of potential candidate structures can seem endless. The task then becomes sifting through the spectral data as a means to filter the candidates. The purpose of this puzzle is to perform such a task. The following unknown compound with a mass of 380.1 +/- 0.5 Da comprises...

Arvin Moser
There are two approaches to deciding which scenario best fits the NMR data in the puzzle. A structure elucidator can provide evidence that one scenario is more probable than an other and/or eliminate one scenario on the grounds of insufficient/contradictory data to support it. For the following 1H NMR spectrum, if the integral of the...

Arvin Moser
The goal of this puzzle is to distinguish between strong coupling and peak overlap. For the following 1H NMR spectrum, are the 1H signals at 7.58-7.59 ppm exhibiting strong coupling or are they two overlapping multiplets or both?

Arvin Moser
With intense solvent signals present on a spectrum, a smaller signal(s) can easily be missed. If 2D NMR data is available, then this extra information can assist in clarifying whether a small signal(s) is obscured by larger signals. On the 1H-13C HMBC below, the correlations for CDCl3/CHCl3 (due to 1J coupling responses and more) are...

Arvin Moser
The goal of this puzzle is to determine the respective benzene ring systems that would exhibit the following 1H NMR spectrum. The number of substituted benzene ring systems that would exhibit the following 1H NMR spectrum is 3 (assuming no repeating units). The keys to solving this puzzle lie with the determination of which multiplets...

Arvin Moser
The goal of this puzzle is to resolve the ambiguity exhibited within a 2D NMR spectrum and thus provide the correct signal correlation. Although this exercise may seem a trivial one, it is important to go over the rationale when correlating one signal to another. For the following 1H-13C HSQC-DEPT NMR spectrum it is important...

Arvin Moser
The goal of this puzzle is to resolve the ambiguity exhibited within a 2D NMR spectrum and thus provide the correct signal correlation. The following 1H-13C HSQC-DEPT NMR spectrum shows two one-bond correlations linked to the 1H signals 2.75 and 3.50 ppm and two closely spaced 13C signals at 61.5 and 62.2 ppm. Does the...

Arvin Moser
A great skill to master is the capability to conceptualize a fragment or structure directly off a spectrum without resorting to paper-and-pen work. This skill is learnt through lots of practice. Whenever partial information is available, an elucidator can conjure up a mental image of possibilities and should it be required instinctively hunt for any...