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ACD/Labs Blog

Baljit Bains
Mass spectrometry (MS) is a valuable tool that can give you vast amounts of MS data to help you identify and quantify components. MS has been used to discover, determine, and quantify sample compounds in the proteomics, metabolomics, imaging, and glycomics applications across the food, pharmaceutical, and environmental industries. Combining MS with appropriate software and computer technology allows the possibility for more extensive applications. But first, we must understand the basics.

Arvin Moser
From 2012 to 2015, I had the privilege to be involved in two collaborations aimed at elucidating 3 novel unknown compounds. The goals of both projects were to solve the three unknowns: two natural products and a synthetic product. I used a Computer-Assisted Structure Elucidation (CASE) software to explore thousands of isomers to find the...

Arvin Moser
Functional groups such as allene (C=C=C) and cumulene (C=C=C=C) present an interesting challenge in an elucidation project, especially when an elucidator is not expecting them. The 13C chemical shifts for allene carbons are typically expected at 80, 200 and 100 ppm +/- ~20 ppm per shift. The confusion, or better described as bias, arises at...

Arvin Moser
There are many ways to teach the process of elucidating unknown structures. Offering a student a visual guide, such as seeing firsthand a spectral dataset, can enhance the learning process and better equip the student on future work. Presented below is a typical elucidation question from a university test. The numerical values have been extracted...

Arvin Moser
After a long and arduous attempt at an elucidation, it is quite common to be left with more than one candidate structure. In some cases collecting more data is not an option and an exhaustive database/literature search turns up nothing useful, the alternative approach is to synthesize the proposed candidates and then compare the spectral...

Arvin Moser
Structure elucidation is a skill learnt through years of practice. One of the best ways to learn is to learn by example. I feel that there is no better way to do this than mentoring through specific scenarios step-by-step. My intentions behind this blog are to offer a unique source for chemists who use a...