Recurrent Unidentified Spectral Libraries

There are three NIST user libraries of recurrent unidentified spectra (RUS):

  • PedUrine: A set of 200+ spectra from a large set of pediatric urine samples. All of these samples were derivatized with TMS after forming the ethyloxime for the non-acid carbonyl groups; the majority of this data was taken on 5% arylene-polysiloxane columns and confirmed on 5% diphenyl-polysiloxane columns.
  • Food: A set of 650+ spectra extracted from a set of dried food material, some of these spectra have tentative identifications. These experiments were done with methoximation and TMS derivatization. Data in this set typically has RI values for 3 different stationary phase types - 5% arylene-polysiloxane (D5), 5% diphenyl-polysiloxane (H5) and 100% methyl-polysiloxane (D1). Missing RI values are indicated by “++++”. An asterisk following an RI value indicates uncertainty. Values will be confirmed for future releases. Food materials are given in the comments line as [AL] almond, [AM] amaranth, [AP] apricot, [AR] arrowroot, [BA] barley, [BG] BES-gram, [BW] buckwheat, [CA] carob, [CO] coconut, [CP] chickpea, [GC] golden-corn, [GD] gourd, [GR] gram, [HB] holy-basil, [KA] kamut, [LE] lentil, [MG] mango, [MI] millet, [MT] marmite (yeast product), [MZ] maize, [OT] GF oat, [OT] oat, [PF] passion-fruit, [PL] polenta, [PN] peanut, [PO] potato, [PS] psenicsa, [QU] quinoa, [RI] rice, [RY] rye, [SG] sage, [SL] spirulina, [SM] sorghum, [SO] soya, [SP] spelt, [TA] tapioca, [TA] tapioca, [TE] teff, [TO] tomato, [WB] wheat-bread, [WG] wheatgrass, [YE] yeast.
  • EssOil: A set of 1000+ spectra derived from a large set of essential oils (both commercial and laboratory distilled), solvent extract of various plant materials (leaves, flowers, roots, etc). Most of these data were not derivatized, but there is a small set of spectra derived from the TMS derivatized samples, the majority of this data was taken on 5% arylene-polysiloxane columns.
Library Spectra Download Link
Pediatric Urine Samples 200+
Dried Food Material 650+
Essential Oils 1000+
chemdata/nist17/gcms_arus.txt · Last modified: 2017/06/15 12:42 (external edit)

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