TORONTO--A new combination of automated nuclear magnetic resonance (NMR) tools offers research chemists new methods for understanding and evaluating the compounds they create.
This integrated high-throughput system that mechanizes processes from sample loading through data analysis combines Protasis/MRM's One-Minute NMR System (OMNMR) with Advanced Chemistry Development Inc.'s (ACD/Labs) Automation Server software. The concept, says Brent Lefebvre, NMR product manager at ACD/Labs, is "truly awesome in that it provides a system that requires no interaction to determine the validity of a structure-to-spectrum correspondence."
The collaboration, announced in November, arose out of mutual needs and seemed "like an obvious thing to do," says Bob Albrecht, Protasis's One-Minute NMR manager. "We offer an automation system that can run NMR samples faster than most people can interpret the data. We knew from the beginning that our automation system would require some back-end processing software. Instead of writing it ourselves, I decided to contact the industry leader in NMR processing software, ACD/Labs."
ACD/Labs' software, says Lefebvre, "performs the NMR spectrum processing and chemical structure verification, as well as the module that automates these processes." Accuracy, he believes, sets ACD/Labs' software apart from competitors', with recent blind tests on NMR spectra showing "the system produces only two percent false positives and requires less than 15 percent of the spectra to be checked manually."
When results are ready, Albrecht says "Protasis software sends [the user] an e-mail report with verification information and links to results in ACD/Labs software." He estimates that about 90 percent of NMR analysis focuses on answering the question "Did I make the compound that I wanted to make?" NMR can also quantify experiment yields.
The two companies will work independently under the collaboration, selling their products separately as they share customer leads, perform joint testing, and speak at each other's events. Although ACD/Labs has not yet set goals for selling or marketing its software, Albrecht says Protasis aims to "place a minimum of 50 systems in 2006," many of which would include ACD/Labs software. Future products are not yet under discussion, says Lefebvre, since "at this point we are concentrating on delivering our first collaborative system to the market."
Lefebvre says that one of the most difficult parts of the collaboration may be identifying a single market to target. The combination of technologies, he says, is particularly valuable for consumers with high-throughput needs, meaning "it will most likely be popular in organizations where there are communities of chemists sharing an NMR instrument for this purpose or when many samples are run in plates for screening purposes."
Per instrument prices for ACD/Labs' software vary depending on customer needs, with academic and government clients receiving discounts, according to Lefebvre. Albrecht says prices for OMNMR equipment run from $35,000 (without a probe) to $85,000. The multitasking OMNMR system can run experiments in as little as one minute, though some, particularly for dilute solutions, may take days, he says.