category: agrochemical

field_context: herbicide

window: quartz

gpu_name: NVIDIA GB10

response_model: tda

solvent: gas

citation: Lux-generated GPU4PySCF DFT/TDA UV/Vis refined calculations on DGX Spark GB10.

sample_type: molecule

source_dataset: lux-tddft-santander-gpu-refined

x_unit: nm


AMPA

field_context: glyphosate metabolite


EDTA

category: chelator

field_context: anthropogenic metal chelator

smiles: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O

citation: Lux-generated PySCF DFT/TDA UV/Vis calculations for Santander field spectroscopy development.

source_dataset: lux-tddft-santander-field


NTA

field_context: nitrilotriacetic acid chelator

smiles: O=C(O)CN(CC(=O)O)CC(=O)O


acenaphthene

field_context: PAH petroleum/coal marker


acetic acid

field_context: fermentation/soil organic acid

smiles: CC(=O)O


molecule: acetone

citation: Lux-generated PySCF TDDFT calculations for LuxNode algorithm development.

source_dataset: lux-tddft-small-molecules


acridine

field_context: coal/petroleum nitrogen chromophore


molecule: ammonia


aniline

field_context: nitrogen aromatic contaminant


benzene

field_context: BTEX petroleum volatile


molecule: benzene


benzo[a]pyrene

field_context: larger carcinogenic PAH marker


benzoic acid

field_context: oxidized aromatic/weathering marker


benzothiophene

field_context: sulfur heterocycle


boric acid

field_context: hydrothermal boron/plant micronutrient analog

smiles: OB(O)O


butyric acid

field_context: anaerobic soil/fermentation acid

smiles: CCCC(=O)O


caffeic acid

field_context: coffee/plant phenolic acid


caffeine

field_context: coffee/cacao alkaloid


carbazole

field_context: petroleum nitrogen biomarker analog


carbendazim

field_context: fungicide


carbon disulfide

field_context: sulfide flotation and sulfur chemistry analog

smiles: S=C=S


molecule: carbon-dioxide


carbonic acid

field_context: carbonate weathering and water equilibrium

smiles: O=C(O)O


catechin

field_context: cacao/tea flavanol


catechol

field_context: phenolic redox chromophore


chlorogenic acid

field_context: coffee/cacao phenolic


chrysene

field_context: larger PAH marker


citric acid

field_context: strong rhizosphere metal chelator

smiles: O=C(O)CC(O)(CC(=O)O)C(=O)O


cyanamide

field_context: cyanide oxidation/nitrogen chemistry analog

smiles: N#CN


cyanidin

field_context: anthocyanin chromophore


dibenzofuran

field_context: oxygen heterocycle


dibenzothiophene

field_context: petroleum sulfur biomarker


dimethyl dithiophosphoric acid

field_context: dithiophosphate flotation collector analog

smiles: COP(=S)(S)OC


dimethyl sulfoxide

field_context: sulfur oxygen donor and solvent analog

smiles: CS(C)=O


ellagic acid

field_context: plant polyphenol


epicatechin

field_context: cacao flavanol


molecule: ethanol


ethyl xanthic acid

field_context: xanthate flotation collector acid form

smiles: CCOC(=S)S


ethylbenzene

field_context: BTEX petroleum volatile


eugenol

field_context: plant phenylpropene


ferulic acid

field_context: plant phenolic acid


fluoranthene

field_context: PAH petroleum/coal marker


molecule: formaldehyde


formic acid

field_context: low-molecular-weight organic acid

smiles: O=CO


fumaric acid

field_context: plant dicarboxylate


gallic acid

field_context: cacao/plant polyphenol


gluconic acid

field_context: microbial weathering chelator


glucuronic acid

field_context: soil organic matter sugar acid


glycolic acid

field_context: plant/soil organic acid

smiles: O=C(O)CO


glyoxylic acid

field_context: oxidation/weathering organic acid

smiles: O=CC(=O)O


guaiacol

field_context: lignin monomer proxy


hydrogen cyanide

field_context: cyanide-bearing process water analog

formula: CHN

smiles: C#N


hydroquinone

field_context: phenolic redox chromophore


imidacloprid

field_context: insecticide


indole

field_context: nitrogen heterocycle


isoquinoline

field_context: petroleum nitrogen heterocycle


kaempferol

field_context: flavonoid pigment/stress marker


lactic acid

field_context: microbial and fermentation acid

smiles: CC(O)C(=O)O


m-cresol

field_context: coal/petroleum phenolic marker


m-xylene

field_context: BTEX petroleum volatile


maleic acid

field_context: dicarboxylate isomer


malic acid

field_context: plant/rhizosphere chelator

smiles: O=C(O)CC(O)C(=O)O


malonic acid

field_context: dicarboxylate chelator

smiles: O=C(O)CC(=O)O


molecule: methanol


naphthalene

field_context: PAH petroleum/coal marker


nitric acid

field_context: nitrate/nitric acid endpoint


nitrous acid

field_context: nitrite redox endpoint

smiles: O=NO


orthosilicic acid

field_context: silica weathering and hydrothermal water analog

smiles: O[Si](O)(O)O


oxalic acid

field_context: Fe/Al/Ca chelation in soils

smiles: O=C(O)C(=O)O


p-coumaric acid

field_context: plant phenolic acid


perylene

field_context: larger PAH/organic matter chromophore


phenazine

field_context: nitrogen aromatic redox chromophore


phenol

field_context: coal/petroleum oxygenated aromatic


phosphoric acid

smiles: O=P(O)(O)O


propionic acid

field_context: microbial organic acid

smiles: CCC(=O)O


protocatechuic acid

field_context: humic/plant phenolic


pyrazine

field_context: nitrogen heterocycle


pyruvic acid

field_context: plant/metabolic acid

smiles: CC(=O)C(=O)O


quercetin

field_context: flavonoid pigment/stress marker


quinoline

field_context: petroleum nitrogen heterocycle


resorcinol

field_context: phenolic redox chromophore


retinal

field_context: conjugated polyene proxy


salicylic acid

field_context: hydroxy aromatic/weathering marker


sinapyl alcohol

field_context: lignin precursor


styrene

field_context: petroleum/industrial aromatic


succinic acid

field_context: rhizosphere dicarboxylate

smiles: O=C(O)CCC(=O)O


sulfolane

field_context: petroleum processing solvent/water contaminant


sulfuric acid

field_context: acid mine drainage endpoint


sulfurous acid

field_context: sulfite redox endpoint

smiles: O=S(O)O


syringic acid

field_context: oxidized lignin proxy


syringol

field_context: lignin monomer proxy


tartaric acid

field_context: plant chelator


theobromine

field_context: cacao alkaloid


theophylline

field_context: plant alkaloid analog


thioacetamide

field_context: sulfide-generation reagent analog

smiles: CC(N)=S


thioglycolic acid

field_context: thiol carboxylate metal ligand

smiles: O=C(O)CS


thiourea

field_context: gold leach ligand and sulfide-complexing analog

smiles: NC(N)=S


toluene

field_context: BTEX petroleum volatile


urea

field_context: nitrogen ligand/background fertilizer analog

smiles: NC(N)=O


vanillin

field_context: lignin/cacao aroma phenolic


molecule: water