Query peaks:

1D Format:
(multiple lines are acceptable)

13C-HSQC Format:
1HPPM <tab or spaces> 13CPPM<newline>
1HPPM <tab or spaces> 13CPPM<newline>
1HPPM <tab or spaces> 13CPPM<newline>
(multiple lines are acceptable)

1H tolerance (ppm):
13C tolerance (ppm):
Serch database:

User spectrum type:
takes minutes if longer query lines. Push the button only once.

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.


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.


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.

Related references

Mori, T., Tsuboi, Y., Ishida, N., Nishikubo, N., Demura, T. and Kikuchi, J., "Multidimensional high-resolution magic angle spinning and solution-state NMR characterization of 13C-labeled plant metabolites and lignocellulose", Sci. Rep., 5, 11848 (2015)[PubMed]

Komatsu, T., Kobayashi, T., Hatanaka, M. and Kikuchi, J., "Profiling planktonic biomass using element-specific, multicomponent nuclear magnetic resonance spectroscopy", Environ. Sci. Technol., 49, 7056-7062 (2015)[PubMed]

Wei, F., Ito, K., Sakata, K., Date, Y. and Kikuchi, J., "Pretreatment and integrated analysis of spectral data reveal seaweed similarities based on chemical diversity", Anal. Chem., 87, 2819-2826 (2015)[PubMed]

Ito, K., Sakata, K., Date, Y. and Kikuchi, J., "Integrated Analysis of Seaweed Components during Seasonal Fluctuation by Data Mining Across Heterogeneous Chemical Measurements with Network Visualization", Anal. Chem., 86, 1098-1105 (2014)[PubMed]

Asakura, T., Date, Y. and Kikuchi, J., "Comparative Analysis of Chemical and Microbial Profiles in Estuarine Sediments Sampled from Kanto and Tohoku Regions in Japan", Anal. Chem., 86, 5425-5432 (2014)[PubMed]

Komatsu, T. and Kikuchi, J., "Comprehensive signal assignment of 13C-labeled lignocellulose using multidimensional solution NMR and 13C chemical shift comparison with solid-state NMR" , Anal. Chem., 85, 8857-8865 (2013)[PubMed]

Komatsu, T. and Kikuchi, J., "Selective signal detection in solid-state NMR using rotor synchronized dipolar dephasing for the analysis of hemicellulose in lignocellulosic biomass", J. Phys. Chem. Lett., 4, 2279-2283 (2013)[ACS]