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How Natural Product Research Benefits from Computer Assisted Structure Elucidation

Advanced Chemistry Development, Inc., (ACD/Labs)
25 Jul 2007

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Leading natural product research and development company and proprietary ingredients supplier, Unigen Pharmaceuticals, found a solution to the challenges of managing multiple analytical techniques and data formats to effectively carry out structure elucidation for lead compounds. Implementing an innovative software product, ACD/Structure Elucidator, eases the burden of structure elucidation with computer assisted structure elucidation (CASE) and provides a platform to process, analyze, and store all analytical data in one place.

Structure elucidation is a critical task in natural product research. It usually involves the use of many different analytical techniques ranging from NMR, mass spectrometry, IR, and chromatography. Various vendor formats further complicate the issue, rendering it difficult to collect and store all of this data, and even more difficult to interpret the data in order to elucidate a compound’s structure.

What Unigen needed was a product that could combine the NMR spectroscopist's expert knowledge with data from other analytical techniques, integrating, predicting, processing, and databasing the available information. ACD/Structure Elucidator from Advanced Chemistry Development, Inc., (ACD/Labs) includes processing and databasing tools for 1D and 2D NMR, MS, UV-IR, and Chromatography. Once all of this information has been coherently brought together, ACD/Structure Elucidator, using its industry leading CASE capabilities, helps determine the structure of unknown compounds.

To work with ACD/Labs, using their state-of-art structure elucidation software, is one of the key technology initiatives at Unigen in 2007. ACD/Structure Elucidator has significantly enhanced the structure elucidation competency in the novel natural ingredient discovery process through the screening of tens of thousands of medicinal plants in the PhytoLogix™ library at UNIGEN® USA.

“At present, Unigen has five on-going discovery screening projects with each project yielding hundreds of purified natural compounds after bioassay guided isolation. How to improve our accuracy and efficiency in structure identification is a huge technology challenge to our chemists,” commented Dr. Qi Jia, Chief Scientific Officer at Unigen. “ACD/Labs software, the database and the experience of the company in natural products offer a perfect solution to our needs.”

The ability to create a comprehensive database opens up the opportunity for a company to build a library of experimental data that can serve as a valuable resource for compound identification in the future. In addition, ACD/Structure Elucidator includes ACD/Labs' 1H, 13C, and 2D NMR prediction packages which can also be used independently for other challenging NMR projects.

Dr. Jia forecasts that the extensive use of ACD/Structure Elucidator will help Unigen to bring more novel natural products into its discovery and development pipeline. The success of the collaboration with ACD/Labs has led to a decision from Unigen’s board to bring in new NMR equipment to its Lacey, WA, facility in the third quarter of this year.

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Gas ChromatographyGas chromatography (GC) is an analytical technique used to separate and quantitate mixtures of small and volatile compounds. Gas chromatographs or GC systems include components such as GC columns, detectors, pumps and autosamplers. Choose from packed or capillary GC columns, flame ionization (FID), photoionization (PID) electron capture detectors and selective or non-selective detectors. Find the best gas chromatographs in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.UHPLC and HPLCHigh performance liquid chromatography (HPLC) and ultra high performance liquid chromatography (UHPLC), also known as UPLC, are analytical techniques used to separate, identify and quantitate components of complex mixtures including biological samples such as proteins and lipids as well as chemical mixtures of pesticides, drugs and oils. Both techniques are liquid chromatographic methods but differ by operating pressures (HPLC < 6000 psi < UHPLC ). Components of HPLC and UHPLC systems include columns, detectors, pumps, autosamplers and column heaters. Explore a range of UHPLC and HPLC columns for your specific sample needs including reverse phase, normal phase, ion exchange, HILIC, ion exclusion and size exclusion columns. For more specialized HPLC, explore FPLC, countercurrent LC and simulated moving bed systems. Find the best UHPLC and HPLC equipment in our peer reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.Infrared / IR SpectroscopyInfrared (IR) spectroscopy measures the interaction of infrared light with a sample, including transmission, reflectance & absorbance, facilitating the identification of analytes. Equipment used for quantitative analysis includes Fourier-transform infrared (FTIR) spectrometers, infrared cameras, FTIR gas analyzers, as well as attenuated total reflectance (ATR) accessories and pellet or film presses. Find the best IR spectroscopy products in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.Mass SpectrometryMass spectrometry (MS) is a powerful analytical technique used to identify and quantify molecules based on the mass-to-charge ratio of gas-phase ions. It provides detailed information about the structure, composition, and properties of compounds and is widely used across fields such as environmental monitoring, materials science, drug discovery and development, food and beverage testing, and wider chemical research. Key MS techniques include tandem mass spectrometry (MS/MS), liquid chromatography–mass spectrometry (LS-MS) and inductively coupled plasma (ICP-MS). Choosing from these wide range of techniques and technologies can be a daunting task, so keep up to date with scientific applications, performance expectations, and customer reviews here all in one place. Visit our product directory to receive quotes direct from the manufacturer. NMR and EPR SpectroscopyNuclear magnetic resonance (NMR) spectroscopy is used to resolve the local chemical environment of atomic nuclei with spin, revealing information on molecular structure, dynamic processes and chemical reactions of organic molecules, from proteins to synthetics. Electron paramagnetic resonance (EPR) also known as electron spin resonance (ESR) spectroscopy is used to detect and quantify paramagnetic species in a sample, including free radicals as transition metal ions. By immersing the sample in a strong magnetic field, both NMR and EPR spectrometers probe the sample with either radio waves or microwaves respectively. A range of benchtop, solid-state and time domain NMR spectrometers & EPR spectrometers are available, as well as NMR tubes, NMR solvents, software, coils, and magnets. Find the best NMR & EPR equipment in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.UV-Visible SpectroscopyUltraviolet-visible (UV-Vis) spectrophotometers are used to measure the interaction of UV and visible light with a sample, including transmission, reflectance & absorbance. The two major instrument classes are single-beam or double-beam spectrophotometers. More specialized equipment includes colorimeters, spectroradiometers and refractometers. Portable and microvolume spectrophotometers are also available. For the modular spectroscopy lab, explore a range of light sources for combination with a spectrograph/spectrometer and optics. Find the best UV-Vis spectroscopy products in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.Molecular Recognition SoftwareMolecular recognition software is widely used to analyze DNA, RNA, proteins and chemicals. The software can be useful for graphical viewing, comparative analyses, high-throughput screening, genomics, proteomics and phylogenetics. Molecular recognition software uses bioinformatics tools and analyses such as BLAST searches and generates structural predictions, 3D structures and sequencing information.

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How Natural Product Research Benefits from Computer Assisted Structure Elucidation