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IARPA / PNNL Solid Phase IR Spectra

B.E. Bernacki, T.A. Blake, C.S. Brauer, A.B. Ertel, T.J. Johnson, B.M. Kunkel, T.L. Myers, R.L. Richardson, Y.-F. Su, and R.G. Tonkyn

Description

Pacific Northwest National Laboratory (PNNL) and Intelligence Advanced Research Projects Activity (IARPA) have provided a database of quantitative values for hemispherical (total) and diffuse reflectance for several solid species with known particle size distributions. More information on these spectra can be found in the following sources:

Myers, Tanya L.; Brauer, Carolyn S.; Su, Yin-Fong; Blake, Thomas A.; Johnson, Timothy J.; Richardson, Robert L., The influence of particle size on infrared reflectance spectra, Proc. SPIE 9088, Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XX, 908809, June 13, 2014, https://doi.org/10.1117/12.2053350.

Myers, Tanya L.; Brauer, Carolyn S.; Su, Yin-Fong; Blake, Thomas A.; Tonkyn, Russell G.; Ertel, Alyssa B.; Johnson, Timothy J.; Richardson, Robert L., Quantitative reflectance spectra of solid powders as a function of particle size, Appl. Opt., 2015, 54, 4863-4875, https://doi.org/10.1364/ao.54.004863.

Johnson, Timothy J.; Blake, Thomas A.; Brauer, Carolyn S.; Su, Yin-Fong; Bernacki, Bruce E.; Myers, Tanya L.; Tonkyn, Russell G.; Kunkel, Brenda M.; and Ertel, Alyssa B., Reflectance Spectroscopy for Sample Identification: Considerations for Quantitative Library Results at Infrared Wavelengths, International Conference on Advanced Vibrational Spectroscopy (ICAVS 8), July 12-17, 2015, https://www.osti.gov/biblio/1452877.

Spectra

The table below provides links to the spectra in the database. The spectra can also be found by searching for the chemical species and selecting to view the infrared spectrum.

Disclaimer: Any mention of commercial products within NIST web pages is for information only; it does not imply recommendation or endorsement by NIST.

NameDocumentationParticle size distribution
Erythromycin PDF file text file
Sand, 50-70 Mesh PDF file text file
Bicine PDF file text file
Nitrocellulose PDF file  
1,2-Diiodotetrafluorobenzene PDF file text file
Aspartame PDF file text file
2-Naphthol PDF file text file
L-Histidine PDF file text file
Sodium nitrate PDF file text file
2-(Dimethylamino)ethanethiol hydrochloride PDF file text file
Biotin PDF file text file
beta-Carotene PDF file text file
Benzophenone PDF file text file
Nylon 6/6 pellets PDF file text file
Acesulfame K PDF file text file
Benzamide PDF file text file
Bromoxynil PDF file text file
(±)-Camphor PDF file text file
4,4'-Methylene-bis(2-chloroaniline) PDF file text file
Disperse yellow 3 PDF file text file
HEPES Sodium Salt PDF file text file
Sucrose PDF file text file
1-Chloro-3-nitrobenzene PDF file text file
Polyethylene, low Mw ~4,000 by GPC PDF file text file
Olivine PDF file text file
Isosorbide dinitrate PDF file text file
Pyrene PDF file text file
Benzoic acid PDF file text file
Glutaric acid PDF file text file
Glass beads, acid washed, 150-212 microns PDF file text file
Phenolphthalein PDF file text file
Sebacic acid PDF file text file
Malonic acid PDF file text file
2-Benzylaminopyridine 90-180um PDF file text file
Ethidium bromide PDF file text file
2-Benzylaminopyridine 45-90um PDF file text file
2-Benzylaminopyridine 180-250um PDF file text file
D-(--)-Fructose PDF file text file
Calcium sulfate dihydrate PDF file text file
Sucrose PDF file text file
Sodium bicarbonate PDF file text file
Cholecalciferol PDF file text file
Gentamicin sulfate PDF file text file
2-Benzylaminopyridine PDF file text file
Naproxen sodium PDF file text file
Calcium Chloride PDF file text file
Sodium phosphate PDF file text file
2,6-Dinitrotoluene PDF file text file
Petroleum Jelly PDF file  
Caffeine PDF file text file
Calcium stearate PDF file text file
Dicumyl peroxide PDF file text file
Triacontane PDF file text file
Sodium chloride PDF file text file
Hydroxypropyl cellulose PDF file text file
Lactose (anhydrous) PDF file text file
2-Benzylaminopyridine 250-500um PDF file text file
Aluminum Hydroxide PDF file text file
Montmorillonite No. 31 PDF file text file
Tetracycline HCl PDF file text file
Ammonium phosphate monobasic PDF file text file
Urea PDF file text file
Soy Flour Bulk PDF file text file
Soy Flour PDF file text file
Potassium chlorate PDF file text file
Disperse red 1 PDF file text file
Herarin-Na-salt PDF file text file
Melatonin PDF file text file
Carrageenan PDF file text file
Tetraethyl ethenetetracarboxylate PDF file text file
Lignin PDF file text file
Diphenic acid PDF file text file
Benzalkonium chloride PDF file  
2-Furoic acid PDF file text file
Avobenzone PDF file text file
D-Mannitol PDF file text file
2-Benzylaminopyridine 0-45um PDF file text file
4-Acetamidophenol PDF file text file
2,4-Dinitrophenol PDF file text file
beta-Estradiol PDF file text file
Dimethyl terephthalate PDF file text file
Ammonium hydrogen difluoride PDF file  
Acenaphthylene PDF file text file
Ammonium acetate PDF file text file
2-Chloro-N,N-dimethylethylamine hydrochloride PDF file text file
Monolinuron PDF file text file
Sigmacell Cellulose (20 um) PDF file text file
Sodium carbonate PDF file text file
2-Mercapto-4,6-dimethylpyrimidine hydrate PDF file text file
Bismuth PDF file text file
4,6-Dinitro-m-xylene PDF file text file
Poly(vinylidene fluoride) PDF file text file
Calcium hydroxide PDF file text file
gamma-Aminobutyric acid PDF file text file
Ammonium persulfate PDF file text file
Aluminum fluoride PDF file text file
TNT PDF file  
Dimethyl terephthalate PDF file text file
Polyethylene, medium density PDF file text file
EDTA-Na3-salt PDF file text file
Sodium chlorate PDF file text file
2,4-Dinitrotoluene PDF file text file
Fluorene PDF file text file
Talc PDF file text file
MES hydrate PDF file text file
Kanamycin sulfate PDF file text file
Calcium nitrate tetrahydrate PDF file text file
Sucralose PDF file text file
Bisphenol A diglycidyl ether PDF file  
Cinnabar PDF file text file
2-Benzylaminopyridine >500um PDF file text file
Sodium succinate dibasic hexahydrate PDF file text file
Safeway All Purpose Flour Enriched Bleached PDF file text file
Sodium Sulfate, Anhydrous PDF file text file
Pyrite PDF file  
Ammonium chloride PDF file text file
Powdered Sugar PDF file text file
Guanidine hydrochloride PDF file text file
Diphenylamine PDF file text file
Ammonium phosphate dibasic PDF file text file
Ampicillin sodium salt PDF file text file
Potassium nitrate PDF file text file
Ammonium perchlorate PDF file text file
Gypsum PDF file  
Warfarin PDF file text file
Sand PDF file text file
Polyethylene, average Mw ~35,000 by GPC PDF file text file
Mucic Acid PDF file text file
Amylose, from potato PDF file text file
Chitin, from shrimp shells PDF file text file