Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa

Happs, Renee; Bartling, Andrew; Doeppke, Crissa; Ware, Anne; Clark, Robin; Webb, Erin; Biddy, Mary; Chen, Jay; Tuskan, Gerald; Davis, Mark; Martin, Stanton; Muchero, Wellington; Davison, Brian

doi:10.7799/1855400

Title: Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa

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Abstract

Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa (for corresponding manuscript: DOI: 10.1002/bbb.2148) PDF Files: Images of 1H NMR spectra for neutralized 2-stage acid hydrolysates of 4 NIST Standard Reference Material biomass samples (Monterey Pine 8493, Sugarcane Bagasse 8491, Wheat Straw 8494, and Eastern Cottonwood/Poplar 8492) and 2 Center for Bioenergy Innovation reference biomass samples (Poplar - Populus trichocarpa and Switchgrass - Panicum Virgatum). Suppression of the water peak was achieved using a NOESY-1D with presaturation, a recycle delay of 5 s, and a total of 64 scans. Spectra were acquired at 298 K and processed with automatic phase correction, baseline correction, and chemical shift referencing to TSP-d4. Images show all 1H data from 10 to 1ppm with inset spectra of region of interest (4.0 to 3.1 ppm). Text Files: Spectra for neutralized 2-stage acid hydrolysates of 4 NIST Standard Reference Material biomass samples (Monterey Pine 8493, Sugarcane Bagasse 8491, Wheat Straw 8494, and Eastern Cottonwood/Poplar 8492) and 2 Center for Bioenergy Innovation reference biomass samples (Poplar - Populus trichocarpa and Switchgrass - Panicum Virgatum) were convertedmore »« less

Authors:

; Bartling, Andrew; Doeppke, Crissa;

; Clark, Robin; Webb, Erin; Biddy, Mary; Chen, Jay; Tuskan, Gerald;

; Martin, Stanton; Muchero, Wellington; Davison, Brian

Renewable Resources and Enabling Sciences Center
Catalytic Carbon Transformation & Scale-Up Center
Oak Ridge National Laboratory
British Petroleum Company
Bioenergy Science & Technology

Publication Date:: Wed Mar 16 00:00:00 EDT 2022

Other Number(s):: DE-AC05-00OR22725

DOE Contract Number:: DE-AC05-00OR22725

Research Org.:: National Renewable Energy Laboratory - Data (NREL-DATA), Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Subject:: 09 BIOMASS FUELS; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 59 BASIC BIOLOGICAL SCIENCES

Keywords:: high-throughput; compositional analysis; NIST; NMR Spectra; Biomass; PLS Model

OSTI Identifier:: 1855400

DOI:: https://doi.org/10.7799/1855400

Citation Formats


                    Happs, Renee, Bartling, Andrew, Doeppke, Crissa, Ware, Anne, Clark, Robin, Webb, Erin, Biddy, Mary, Chen, Jay, Tuskan, Gerald, Davis, Mark, Martin, Stanton, Muchero, Wellington, and Davison, Brian. Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa.  United States: N. p., 2022. 
        Web.  doi:10.7799/1855400.

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                    Happs, Renee, Bartling, Andrew, Doeppke, Crissa, Ware, Anne, Clark, Robin, Webb, Erin, Biddy, Mary, Chen, Jay, Tuskan, Gerald, Davis, Mark, Martin, Stanton, Muchero, Wellington, & Davison, Brian. Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa.  United States.  doi:https://doi.org/10.7799/1855400

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                    Happs, Renee, Bartling, Andrew, Doeppke, Crissa, Ware, Anne, Clark, Robin, Webb, Erin, Biddy, Mary, Chen, Jay, Tuskan, Gerald, Davis, Mark, Martin, Stanton, Muchero, Wellington, and Davison, Brian. 2022.  
"Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa".  United States.  doi:https://doi.org/10.7799/1855400.  https://www.osti.gov/servlets/purl/1855400. Pub date:Wed Mar 16 00:00:00 EDT 2022

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@article{osti_1855400,

  title        = {Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa},

  author       = {Happs, Renee and Bartling, Andrew and Doeppke, Crissa and Ware, Anne and Clark, Robin and Webb, Erin and Biddy, Mary and Chen, Jay and Tuskan, Gerald and Davis, Mark and Martin, Stanton and Muchero, Wellington and Davison, Brian},

  abstractNote = {Corresponding Standard Reference Material Data used in Partial Least Squares Regression Models for Sugar Composition Estimates in Biomass in: Economic Impact of Yield and Composition Variation in Bioenergy Crops: Populus trichocarpa (for corresponding manuscript: DOI: 10.1002/bbb.2148) PDF Files: Images of 1H NMR spectra for neutralized 2-stage acid hydrolysates of 4 NIST Standard Reference Material biomass samples (Monterey Pine 8493, Sugarcane Bagasse 8491, Wheat Straw 8494, and Eastern Cottonwood/Poplar 8492) and 2 Center for Bioenergy Innovation reference biomass samples (Poplar - Populus trichocarpa and Switchgrass - Panicum Virgatum). Suppression of the water peak was achieved using a NOESY-1D with presaturation, a recycle delay of 5 s, and a total of 64 scans. Spectra were acquired at 298 K and processed with automatic phase correction, baseline correction, and chemical shift referencing to TSP-d4. Images show all 1H data from 10 to 1ppm with inset spectra of region of interest (4.0 to 3.1 ppm). Text Files: Spectra for neutralized 2-stage acid hydrolysates of 4 NIST Standard Reference Material biomass samples (Monterey Pine 8493, Sugarcane Bagasse 8491, Wheat Straw 8494, and Eastern Cottonwood/Poplar 8492) and 2 Center for Bioenergy Innovation reference biomass samples (Poplar - Populus trichocarpa and Switchgrass - Panicum Virgatum) were converted into text files for plotting. Files contain 8192 points of raw spectral data from 12.23 to -2.78 ppm. The text file contains 4 columns of data and includes: Point number, Intensity, Hz, and ppm. Xcel Spreadsheet: HPLC measured monomeric sugar concentrations and bucketed 1H NMR data used to build monomeric sugar composition prediction models. Sugar composition in biomass determined from HPLC analyses are given in mg sugar/mg of biomass. Spectral bucketing was performed using Bruker’s AMIX software. Spectra were divided into 0.005 ppm buckets in the region of 3.10– 4.15 ppm for a total of 210 buckets. Headers for the bucketed data are the chemical shift in ppm of the center of the bucket. Bucketed data was used to build partial least squares models for subsequent predictions in The Unscrambler v. 10.5(CAMO A/S, Trondheim, Norway). The formation of methanol during hydrolysis interferes with the quantitative NMR analysis of sugars, so the methanol peak centered at 3.37 ppm and spanning four buckets (3.2925 – 3.2775 ppm) was set to zero for all spectra.},

  doi          = {10.7799/1855400},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Mar 16 00:00:00 EDT 2022},

  month        = {Wed Mar 16 00:00:00 EDT 2022}

}

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