SpinMacro
A web browser with fast JavaScript such as Google Chrome is recommended.
Release Notes
July 23, 2018. InterSpin update.
SpinMacro was completely implemented and connected to the SpinLIMS database to run within InterSpin.
About SpinMacro
SpinMacro is a webtool for simplifying the molecular assignment of macromolecules in solid-state 13C CP-MAS spectra and in 1H-13C HSQC spectra recorded in DMSO solvent.
Introduction
Aiming to break away from society dependent on fossil resources, biomass, which is a renewable resource, is expected to be widely used for the use of materials such as food, feed, fertilizer, material, finechemicals etc. and as energy resources. However, at present it is difficult to extract structural information of biomass macromolecules with complicated structures, hampering the widespread use of biomass. Also, various compounds databases have been developed so far, but they are limited to low molecular, and there is a lack of effective means for characterizing biomass which requires macromolecular profiling. Therefore, we accumulated 13C CP-MAS spectrum and 1H-13C HSQC NMR spectrum of the macromolecular in the SpinLIMS database and developed SpinMacro enabling the assigning of macromolecules from the NMR spectrum derived from the biomass resources. It is expected to be used as a fundamental technology of a sustainable society, such as revitalizing the region through the promotion of the agriculture, forestry and fisheries industry and realizing a low-carbon society by promoting the use of biomass.
Method
Figure 1 shows the method we have used to develop the chemical shift database and how to annotate compounds using SpinMacro.
Figure 1. How to assign macromolecules in a mixture using "SpinMacro". Shown is the flow of data through SpinMacro. The user query of CP-MAS peaks or HSQC peaks are entered as PHP. The SpinLIMS database is then searched for candidate molecules within the set range of 13C chemical shifts for CP-MAS, or 1H and 13C chemical shifts for HSQC.