ACD/Structure Elucidator Challenge

Take the Challenge

The Structure Elucidator Challenge is available to any company that has structural elucidation problems and is interested in how Advanced Chemistry Development's Structure Elucidation software works. In order to propose a challenge, simply submit the data specified below. Your structure will be determined from the data and a report produced outlining how the correct answer was obtained. For examples of structures which have been elucidated using ACD/Structure Elucidator please review this page (195 kb PDF file). For a detailed analysis of multiple structure elucidations please review this publication.

Background

The Elucidator Challenge has been online for over 3 years. In that time we have accepted challenges from all over the world including France, Germany, UK, Australia, US, and many others. Our statistics of success to date are validating to say the least. Since version 7 of our software became available in January of 2003, we have received over 38 data sets to solve and have achieved a 100% success rate. Here are some more detailed statistics:

Challenge Participants

Below you can find a list of some of the companies who submitted data to us and had their structure solved successfully:

• 3M
• Pfizer
• Bayer
• Kodak
• Eli Lilly
• AstraZeneca
• Bristol-Myers Squibb
• Solvay
• National Cancer Institute
• Molecular Nature
• Phytobiotech
• Alcon Laboratories
• University of Erlangen
• Arizona State University

Here is what some of them had to say:

"Version 7.0 of ACD/Labs' suite of elucidation tools provide the knowledge, automation, and structure correlation that is vital in the identification of unknown structures."
- Dr. Gary Martin, Pfizer Inc.

"I have been using ACD/Structure Elucidator successfully for about a dozen natural products so far with success. Tech Support has been exceedingly helpful and very quick to respond to my questions."
- Dr. Shaun Tennant, Microbial Screening Technologies

"We had a real problem which had required a fair amount of effort to solve by traditional interpretative means. It involved unknowns resulting from a reaction which had given unexpected products. ACD/Structure Elucidator correctly identified the two structures, and it was particularly impressive to see that training - using one structure to aid generation and ranking of the second - had a great effect."
- Dr. Gary Sharman, AstraZeneca

Publications

Over the past couple of years, ACD/Structure Elucidator has been showcased in a number of publications. If you would like more information regarding this product in a peer reviewed format, visit the following link for a list of and access to these publications: http://www.acdlabs.com/products/spec_lab/complex_tasks/str_elucidator/reviews.html

Required Data

Note: All data submitted is considered confidential and will not be disclosed to any third parties unless permission by the submitting party is granted. The name of the company taking part in the Structure Elucidator challenge will be published on this page after the successful completion of the challenge at the discretion of Advanced Chemistry Development, Inc.

The data we can use under our current testing regimen is as follows:

Data from one of the experiments on each of the lines numbered 1-5 are ESSENTIAL:

1) One of ¹H -¹³C HMQC, HSQC, or HETCOR
2) One of ¹H -¹³C HMBC, long-range HETCOR, or LR HETCOR variants
3) One of ¹H Survey Spectrum
4) One of ¹H -¹H: COSY, DQF-COSY, TOCSY with short (<= 30 ms mixing time)
5) MW (preferably from a high-resolution mass meas) or MF

Data from any subset or all of the following sources are extremely useful:

6) Tabularized ¹³C shifts, multiplicities, and intensities
7) For nitrogen-containing compounds: ¹⁵N -¹H HMQC or HSQC
8) For nitrogen-containing compounds: ¹⁵N -¹H HMBC
9) IR spectrum or tabularized data
10) MS spectrum or table of peaks
11) Other general information, such as starting materials, related molecules (e.g. parent family of natural products), etc., that a chemist would have and use in determining a structure manually
12) TOCSY (any mixing time)
13) XCORFE and other long-range heteronuclear correlation experiments
14) INADEQUATE
15) DEPT, APT
16) NOESY, NOE-Difference data, ROESY (depending on mixing scheme)
17) ¹³C Simple Survey

While we would prefer to obtain the data in tabularized format, we can accept raw spectral data as well. All people interested in taking up our challenge should contact elucidator@acdlabs.com for instructions on how to submit data. Please clearly indicate that your message is for the Structure Elucidation Team. Only one elucidation problem per company, please.