Many databases currently cover only a small fraction of the known natural products (NPs), so an increasing number of computational methods are being used to predict mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectra for NPs, sometimes in combination with structure generators. Aiming to make full use of available experimental resources, scientists have applied analytical and computational methods in tandem to perform structural analysis of NPs as well as NPs with undesirable properties as early as possible.
BOC Sciences can provide a diversity of structure analysis of natural products services to provide high quality NPs for the natural compound library construction.
Figure 1. Analysis of the primary structure of polysaccharides. (Ren, Y.; et al. 2019)
Our Services
- Measured analytical data
- Similarity-based ranking
- NPs identification
- Computer-aided structure elucidation (CASE)
- Fully automated
- High correctness rate
- Stereochemical property analysis (full consideration of stereotactic NMR data and/or calculations based on density functional theory)
- Machine learning
Our databases contain comprehensive measured analytical data such as bioactivity, chromatographic data, MS and NMR spectroscopy data for known natural products and their interrogation with computational methods.
Our well-designed algorithms can convert spectral data of natural products into representational form including reduced to peak lists, numerical vectors, trees, which can provide some valuable information about chemical classes and functional groups of natural product. Then, our experts can compare the spectra and rank them based on their similarity. Moreover, we provide additional manual analysis services.
Various dimensionality reduction techniques such as principal component analysis (PCA), clustering methods and/or discriminant analysis are available for identifying NPs of interest.
CD BioScience is committed to offering high quality CASE service to identify the correct structure of a target compound based on available spectral data. We can use CASE to enumerate structures that are consistent with experimental (spectral) data and rank them according to their probability. Our well-developed CASE technique has the following features:
In addition, we are able to apply machine learning to the structural analysis of natural product molecules: A convolutional neural network-based approach is employed for rapid identification of new NPs.
BOC Sciences provides professional, rapid and high-quality services of Structure Analysis of Natural Products at competitive prices for global customers. Personalized and customized services of Structure Analysis of Natural Products can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!
Reference
- Ren, Y.; et al. The Preparation and Structure Analysis Methods of Natural Polysaccharides of Plants and Fungi: A Review of Recent Development. Molecules. 2019. 24(17): 3122.
