Our book published Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

10 Nov

Almost two years of work, a collaboration and friendship developed over many years of my tenure at Advanced Chemistry Development (with Mikhail Elyashberg and Kirill Blinov), a story about a decade of work to develop what we believe is the world’s premier Computer Assisted Structure Elucidation software, and multiple iterations later, our book is now at the printers.

Our Book COver

Our book is “Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation” and is already listed on Amazon here.

“Computer Assisted Structure Elucidation (CASE) systems are powerful software applications capable of outperforming human data interpretation in terms of both speed and reliability. They combine software algorithms with tools for molecular structure elucidation using spectroscopic data. This book describes the principles on which CASE systems are based and concisely explains the algorithmic concepts behind the programs. It puts the technique in the context of its origins and describes the challenges that have been overcome to produce modern CASE systems. It uses the authors’ software development experience to discuss the present state-of-the-art and explains how the synergistic marrying of man and machine can provide superior results. Readers will gain a firm grounding in the fundamentals of CASE, an understanding of the challenges associated with algorithms, and an appreciation of the technologies underlying NMR prediction and structure verification. Scientists who have never used CASE systems before will find all the information necessary to master this new and very effective approach. Those with some experience will benefit from details on the latest developments.”

I willingly admit I’m glad it’s over…it feels great to have it finished, great to know its at the printers and good to know that we have likely written the definitive volume in this area for the time being. Now time to let my eyes recover before getting back to writing two more volumes about NMR applied to Natural Products, to be released next year all being well!



About tony

Founder of ChemZoo Inc., the host of ChemSpider ( ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. Presently working as a consortium member of the OpenPHACTS IMI project ( This focuses on how drug discovery can utilize semantic technologies to improve decision making and brings together 22 European team members to develop an infrastructure to link together public and private data for the drug discovery community. I am also involved with the PharmaSea FP7 project ( trying to identify new classes of marine natural products with potential pharmacological activity. I am also one of the hosts for three wikis for Science: ScientistsDB, SciMobileApps and SciDBs. Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with over a 150 peer-reviewed scientific publications, 3 patents and over 300 public presentations. Specialties Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Entrepreneurial.

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3 Responses to Our book published Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

  1. David Flaxbart

    November 15, 2011 at 1:19 pm

    According to YBP, this book, with 368pp, has a list price of $235.60. That’s 64 cents per page. Do you think this, or for that matter any, book is worth that cost? As an author, do you think you have any responsibility for seeking moderation in publisher prices? RSC, an imprint of Springer, is one of the most expensive monograph publishers around.

    As a librarian, I take cost per page seriously and it factors in to any decision to purchase a book, which after all in entirely discretionary. I pass on quite a few RSC books for this reason. If you have any influence with your employer, try to convince them that book pricing affects sales, a concept they don’t seem to grasp. I have never been able to fathom how they arrive at a price point for a given book. Two books on the same basic topic and the same size, even from the same publisher, may be more than $100 apart in list price. In these cases, the reasonably priced book often is a no-brainer (or even automatic) purchase for a library, while the expensive one gets flagged as a maybe, or a not-at-all. In the book market, price does not correlate with quality, of course.

  2. tony

    July 11, 2014 at 1:38 pm

    Davd…sorry that I had previously missed this. I have been in many discussions about price over the years but ultimately the price is always set by the publisher


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