scripts/spectral_library/compounds_list.py

"""Compound list for the spectral template library.

Each row: (substance_id, English name, Chinese name, CAS, class).  CAS numbers are the lookup key for both the
NIST WebBook (C-number = CAS without dashes) and PubChem; ``fetch_sources.py`` cross-checks the molecular formula
returned by both services so a wrong CAS is caught before it enters the library.
"""

COMPOUNDS = [
    # alcohols / polyols
    ("methanol", "methanol", "甲醇", "67-56-1", "alcohol"),
    ("ethanol", "ethanol", "乙醇", "64-17-5", "alcohol"),
    ("propan_1_ol", "1-propanol", "正丙醇", "71-23-8", "alcohol"),
    ("propan_2_ol", "2-propanol", "异丙醇", "67-63-0", "alcohol"),
    ("butan_1_ol", "1-butanol", "正丁醇", "71-36-3", "alcohol"),
    ("butan_2_ol", "2-butanol", "2-丁醇", "78-92-2", "alcohol"),
    ("tert_butanol", "2-methyl-2-propanol", "叔丁醇", "75-65-0", "alcohol"),
    ("isobutanol", "2-methyl-1-propanol", "异丁醇", "78-83-1", "alcohol"),
    ("isoamyl_alcohol", "3-methyl-1-butanol", "异戊醇", "123-51-3", "alcohol"),
    ("pentan_1_ol", "1-pentanol", "正戊醇", "71-41-0", "alcohol"),
    ("hexan_1_ol", "1-hexanol", "正己醇", "111-27-3", "alcohol"),
    ("octan_1_ol", "1-octanol", "正辛醇", "111-87-5", "alcohol"),
    ("cyclohexanol", "cyclohexanol", "环己醇", "108-93-0", "alcohol"),
    ("benzyl_alcohol", "benzyl alcohol", "苯甲醇", "100-51-6", "alcohol"),
    ("ethylene_glycol", "ethylene glycol", "乙二醇", "107-21-1", "polyol"),
    ("glycerol", "glycerol", "甘油", "56-81-5", "polyol"),
    ("menthol", "menthol", "薄荷醇", "89-78-1", "terpenoid"),
    # acids / anhydrides
    ("formic_acid", "formic acid", "甲酸", "64-18-6", "carboxylic_acid"),
    ("acetic_acid", "acetic acid", "乙酸", "64-19-7", "carboxylic_acid"),
    ("propanoic_acid", "propanoic acid", "丙酸", "79-09-4", "carboxylic_acid"),
    ("butanoic_acid", "butanoic acid", "丁酸", "107-92-6", "carboxylic_acid"),
    ("hexanoic_acid", "hexanoic acid", "己酸", "142-62-1", "carboxylic_acid"),
    ("lactic_acid", "lactic acid", "乳酸", "50-21-5", "carboxylic_acid"),
    ("benzoic_acid", "benzoic acid", "苯甲酸", "65-85-0", "carboxylic_acid"),
    ("salicylic_acid", "salicylic acid", "水杨酸", "69-72-7", "carboxylic_acid"),
    ("acetic_anhydride", "acetic anhydride", "乙酸酐", "108-24-7", "anhydride"),
    # esters
    ("methyl_formate", "methyl formate", "甲酸甲酯", "107-31-3", "ester"),
    ("ethyl_formate", "ethyl formate", "甲酸乙酯", "109-94-4", "ester"),
    ("methyl_acetate", "methyl acetate", "乙酸甲酯", "79-20-9", "ester"),
    ("ethyl_acetate", "ethyl acetate", "乙酸乙酯", "141-78-6", "ester"),
    ("propyl_acetate", "propyl acetate", "乙酸丙酯", "109-60-4", "ester"),
    ("butyl_acetate", "butyl acetate", "乙酸丁酯", "123-86-4", "ester"),
    ("isoamyl_acetate", "isoamyl acetate", "乙酸异戊酯", "123-92-2", "ester"),
    ("benzyl_acetate", "benzyl acetate", "乙酸苄酯", "140-11-4", "ester"),
    ("ethyl_propanoate", "ethyl propanoate", "丙酸乙酯", "105-37-3", "ester"),
    ("ethyl_butanoate", "ethyl butanoate", "丁酸乙酯", "105-54-4", "ester"),
    ("ethyl_lactate", "ethyl lactate", "乳酸乙酯", "97-64-3", "ester"),
    ("methyl_benzoate", "methyl benzoate", "苯甲酸甲酯", "93-58-3", "ester"),
    ("ethyl_benzoate", "ethyl benzoate", "苯甲酸乙酯", "93-89-0", "ester"),
    ("methyl_salicylate", "methyl salicylate", "水杨酸甲酯", "119-36-8", "ester"),
    ("methyl_methacrylate", "methyl methacrylate", "甲基丙烯酸甲酯", "80-62-6", "ester"),
    ("aspirin", "acetylsalicylic acid", "阿司匹林", "50-78-2", "pharmaceutical"),
    # aldehydes / ketones
    ("acetaldehyde", "acetaldehyde", "乙醛", "75-07-0", "aldehyde"),
    ("propanal", "propanal", "丙醛", "123-38-6", "aldehyde"),
    ("hexanal", "hexanal", "己醛", "66-25-1", "aldehyde"),
    ("benzaldehyde", "benzaldehyde", "苯甲醛", "100-52-7", "aldehyde"),
    ("cinnamaldehyde", "cinnamaldehyde", "肉桂醛", "104-55-2", "aldehyde"),
    ("vanillin", "vanillin", "香草醛", "121-33-5", "aldehyde"),
    ("acetone", "acetone", "丙酮", "67-64-1", "ketone"),
    ("butanone", "2-butanone", "丁酮", "78-93-3", "ketone"),
    ("cyclohexanone", "cyclohexanone", "环己酮", "108-94-1", "ketone"),
    ("acetophenone", "acetophenone", "苯乙酮", "98-86-2", "ketone"),
    ("camphor", "camphor", "樟脑", "76-22-2", "terpenoid"),
    # aromatics
    ("benzene", "benzene", "苯", "71-43-2", "aromatic"),
    ("toluene", "toluene", "甲苯", "108-88-3", "aromatic"),
    ("ethylbenzene", "ethylbenzene", "乙苯", "100-41-4", "aromatic"),
    ("o_xylene", "o-xylene", "邻二甲苯", "95-47-6", "aromatic"),
    ("m_xylene", "m-xylene", "间二甲苯", "108-38-3", "aromatic"),
    ("p_xylene", "p-xylene", "对二甲苯", "106-42-3", "aromatic"),
    ("styrene", "styrene", "苯乙烯", "100-42-5", "aromatic"),
    ("naphthalene", "naphthalene", "萘", "91-20-3", "aromatic"),
    ("phenol", "phenol", "苯酚", "108-95-2", "phenol"),
    ("eugenol", "eugenol", "丁香酚", "97-53-0", "phenol"),
    ("anisole", "anisole", "苯甲醚", "100-66-3", "ether"),
    ("aniline", "aniline", "苯胺", "62-53-3", "amine"),
    ("nitrobenzene", "nitrobenzene", "硝基苯", "98-95-3", "nitro"),
    ("chlorobenzene", "chlorobenzene", "氯苯", "108-90-7", "halogenated"),
    ("pyridine", "pyridine", "吡啶", "110-86-1", "heterocycle"),
    # ethers / halogenated / polar aprotic
    ("diethyl_ether", "diethyl ether", "乙醚", "60-29-7", "ether"),
    ("tetrahydrofuran", "tetrahydrofuran", "四氢呋喃", "109-99-9", "ether"),
    ("dioxane_1_4", "1,4-dioxane", "1,4-二氧六环", "123-91-1", "ether"),
    ("dichloromethane", "dichloromethane", "二氯甲烷", "75-09-2", "halogenated"),
    ("chloroform", "chloroform", "氯仿", "67-66-3", "halogenated"),
    ("carbon_tetrachloride", "carbon tetrachloride", "四氯化碳", "56-23-5", "halogenated"),
    ("dichloroethane_1_2", "1,2-dichloroethane", "1,2-二氯乙烷", "107-06-2", "halogenated"),
    ("acetonitrile", "acetonitrile", "乙腈", "75-05-8", "nitrile"),
    ("dmso", "dimethyl sulfoxide", "二甲亚砜", "67-68-5", "sulfoxide"),
    ("dmf", "N,N-dimethylformamide", "N,N-二甲基甲酰胺", "68-12-2", "amide"),
    # alkanes / alkenes (GC retention-index anchors)
    ("pentane", "pentane", "正戊烷", "109-66-0", "alkane"),
    ("hexane", "hexane", "正己烷", "110-54-3", "alkane"),
    ("heptane", "heptane", "正庚烷", "142-82-5", "alkane"),
    ("octane", "octane", "正辛烷", "111-65-9", "alkane"),
    ("nonane", "nonane", "正壬烷", "111-84-2", "alkane"),
    ("decane", "decane", "正癸烷", "124-18-5", "alkane"),
    ("dodecane", "dodecane", "正十二烷", "112-40-3", "alkane"),
    ("cyclohexane", "cyclohexane", "环己烷", "110-82-7", "alkane"),
    ("cyclohexene", "cyclohexene", "环己烯", "110-83-8", "alkene"),
    ("limonene", "limonene", "柠檬烯", "138-86-3", "terpene"),
    # small inorganics / gases present in the reaction templates
    ("water", "water", "水", "7732-18-5", "inorganic"),
    ("hydrogen_peroxide", "hydrogen peroxide", "过氧化氢", "7722-84-1", "inorganic"),
    ("carbon_dioxide", "carbon dioxide", "二氧化碳", "124-38-9", "gas"),
    ("ammonia", "ammonia", "氨", "7664-41-7", "gas"),
    # pharmaceuticals / HPLC-UV teaching classics
    ("caffeine", "caffeine", "咖啡因", "58-08-2", "pharmaceutical"),
    ("paracetamol", "acetaminophen", "对乙酰氨基酚", "103-90-2", "pharmaceutical"),
    ("ibuprofen", "ibuprofen", "布洛芬", "15687-27-1", "pharmaceutical"),
    # ---- 2026-10-14 expansion (105 compounds; ranking evidence: outputs/spectral_library_expansion/selection.json,
    #      scripts/spectral_library/select_expansion.py).  Rule 1: molecular reaction species of substances.json;
    #      rule 2: common lab solvents/reagents/gases in >= 2 instruments' libraries; rule 3: ranked by instrument linkage.
    # 1_substances_molecular_species
    ("sulfuric_acid", "sulfuric acid", "硫酸", "7664-93-9", "inorganic_acid"),
    ("hydrochloric_acid", "hydrogen chloride (hydrochloric acid solute)", "氯化氢（盐酸溶质）", "7647-01-0", "inorganic_acid"),
    ("oxygen", "oxygen", "氧气", "7782-44-7", "gas"),
    ("hydrogen", "hydrogen", "氢气", "1333-74-0", "gas"),
    ("carbon_monoxide", "carbon monoxide", "一氧化碳", "630-08-0", "gas"),
    ("maleic_acid", "maleic acid", "马来酸（顺丁烯二酸）", "110-16-7", "carboxylic_acid"),
    ("succinic_acid", "succinic acid", "琥珀酸（丁二酸）", "110-15-6", "carboxylic_acid"),
    # 2_common_lab_solvent_or_reagent
    ("triethylamine", "triethylamine", "三乙胺", "121-44-8", "amine"),
    ("dimethoxyethane_1_2", "1,2-dimethoxyethane", "乙二醇二甲醚（DME）", "110-71-4", "ether"),
    ("methylcyclohexane", "methylcyclohexane", "甲基环己烷", "108-87-2", "alkane"),
    ("methoxyethanol_2", "2-methoxyethanol", "乙二醇单甲醚（2-甲氧基乙醇）", "109-86-4", "glycol_ether"),
    ("diethylamine", "diethylamine", "二乙胺", "109-89-7", "amine"),
    ("tetrachloroethylene", "tetrachloroethylene", "四氯乙烯", "127-18-4", "halogenated"),
    ("isooctane", "2,2,4-trimethylpentane", "异辛烷（2,2,4-三甲基戊烷）", "540-84-1", "alkane"),
    ("propylene_glycol", "1,2-propanediol", "1,2-丙二醇", "57-55-6", "polyol"),
    ("trichloroethylene", "trichloroethylene", "三氯乙烯", "79-01-6", "halogenated"),
    ("methylpentane_2", "2-methylpentane", "2-甲基戊烷", "107-83-5", "alkane"),
    ("isopentane", "2-methylbutane", "异戊烷（2-甲基丁烷）", "78-78-4", "alkane"),
    ("nmp", "N-methyl-2-pyrrolidone", "N-甲基吡咯烷酮", "872-50-4", "amide"),
    ("nitromethane", "nitromethane", "硝基甲烷", "75-52-5", "nitro"),
    ("propylene_carbonate", "propylene carbonate", "碳酸丙烯酯", "108-32-7", "ester"),
    ("diethyl_carbonate", "diethyl carbonate", "碳酸二乙酯", "105-58-8", "ester"),
    ("cyclopentanone", "cyclopentanone", "环戊酮", "120-92-3", "ketone"),
    ("pentan_3_one", "3-pentanone", "3-戊酮（二乙基酮）", "96-22-0", "ketone"),
    ("cyclopentane", "cyclopentane", "环戊烷", "287-92-3", "alkane"),
    ("cumene", "isopropylbenzene", "异丙苯", "98-82-8", "aromatic"),
    ("mesitylene", "1,3,5-trimethylbenzene", "均三甲苯", "108-67-8", "aromatic"),
    ("bromobenzene", "bromobenzene", "溴苯", "108-86-1", "halogenated"),
    ("ethoxyethanol_2", "2-ethoxyethanol", "乙二醇单乙醚（2-乙氧基乙醇）", "110-80-5", "glycol_ether"),
    ("diglyme", "bis(2-methoxyethyl) ether", "二乙二醇二甲醚（二甘醇二甲醚）", "111-96-6", "ether"),
    ("pgmea", "propylene glycol methyl ether acetate", "丙二醇甲醚醋酸酯（PGMEA）", "108-65-6", "ester"),
    ("butanediol_1_4", "1,4-butanediol", "1,4-丁二醇", "110-63-4", "polyol"),
    ("gamma_butyrolactone", "gamma-butyrolactone", "γ-丁内酯", "96-48-0", "ester"),
    ("allyl_alcohol", "allyl alcohol", "烯丙醇", "107-18-6", "alcohol"),
    ("vinyl_acetate", "vinyl acetate", "乙酸乙烯酯", "108-05-4", "ester"),
    ("furfuryl_alcohol", "furfuryl alcohol", "糠醇", "98-00-0", "alcohol"),
    ("ethyl_acetoacetate", "ethyl acetoacetate", "乙酰乙酸乙酯", "141-97-9", "ester"),
    ("trimethyl_orthoformate", "trimethyl orthoformate", "原甲酸三甲酯", "149-73-5", "ester"),
    ("triethyl_orthoformate", "triethyl orthoformate", "原甲酸三乙酯", "122-51-0", "ester"),
    ("glycine", "glycine", "甘氨酸", "56-40-6", "amino_acid"),
    ("citric_acid", "citric acid", "柠檬酸", "77-92-9", "carboxylic_acid"),
    ("boric_acid", "boric acid", "硼酸", "10043-35-3", "inorganic_acid"),
    ("imidazole", "imidazole", "咪唑", "288-32-4", "heterocycle"),
    ("hydrazine", "hydrazine", "肼", "302-01-2", "inorganic"),
    ("hydroquinone", "hydroquinone", "对苯二酚", "123-31-9", "phenol"),
    ("nitric_acid", "nitric acid", "硝酸", "7697-37-2", "inorganic_acid"),
    ("urea", "urea", "尿素", "57-13-6", "amide"),
    ("sucrose", "sucrose", "蔗糖", "57-50-1", "carbohydrate"),
    ("formaldehyde", "formaldehyde", "甲醛", "50-00-0", "aldehyde"),
    ("oxalic_acid", "oxalic acid", "草酸", "144-62-7", "carboxylic_acid"),
    ("phthalic_acid", "phthalic acid", "邻苯二甲酸", "88-99-3", "carboxylic_acid"),
    ("tris", "tris(hydroxymethyl)aminomethane", "三羟甲基氨基甲烷（Tris）", "77-86-1", "amine"),
    ("ethanolamine", "ethanolamine", "乙醇胺", "141-43-5", "amine"),
    ("diethanolamine", "diethanolamine", "二乙醇胺", "111-42-2", "amine"),
    ("triethanolamine", "triethanolamine", "三乙醇胺", "102-71-6", "amine"),
    ("ethylenediamine", "ethylenediamine", "乙二胺", "107-15-3", "amine"),
    ("butylamine", "n-butylamine", "正丁胺", "109-73-9", "amine"),
    ("mercaptoethanol_2", "2-mercaptoethanol", "2-巯基乙醇", "60-24-2", "thiol"),
    ("benzoquinone_1_4", "1,4-benzoquinone", "对苯醌", "106-51-4", "quinone"),
    ("pentanoic_acid", "pentanoic acid", "戊酸", "109-52-4", "carboxylic_acid"),
    ("isobutyric_acid", "isobutyric acid", "异丁酸", "79-31-2", "carboxylic_acid"),
    ("methane", "methane", "甲烷", "74-82-8", "alkane"),
    ("sulfur_dioxide", "sulfur dioxide", "二氧化硫", "7446-09-5", "gas"),
    ("hydrogen_sulfide", "hydrogen sulfide", "硫化氢", "7783-06-4", "gas"),
    ("butane", "butane", "正丁烷", "106-97-8", "alkane"),
    ("propane", "propane", "丙烷", "74-98-6", "alkane"),
    ("ethane", "ethane", "乙烷", "74-84-0", "alkane"),
    ("nitrous_oxide", "nitrous oxide", "一氧化二氮", "10024-97-2", "gas"),
    ("nitrogen", "nitrogen", "氮气", "7727-37-9", "gas"),
    ("sulfur_hexafluoride", "sulfur hexafluoride", "六氟化硫", "2551-62-4", "gas"),
    ("edta", "ethylenediaminetetraacetic acid", "乙二胺四乙酸（EDTA）", "60-00-4", "carboxylic_acid"),
    ("picoline_4", "4-methylpyridine", "4-甲基吡啶", "108-89-4", "heterocycle"),
    ("picoline_2", "2-methylpyridine", "2-甲基吡啶", "109-06-8", "heterocycle"),
    ("picoline_3", "3-methylpyridine", "3-甲基吡啶", "108-99-6", "heterocycle"),
    ("dimethylamine", "dimethylamine", "二甲胺", "124-40-3", "amine"),
    ("methylamine", "methylamine", "甲胺", "74-89-5", "amine"),
    ("trimethylamine", "trimethylamine", "三甲胺", "75-50-3", "amine"),
    # 3_ranked_by_instrument_linkage
    ("octafluorocyclobutane", "octafluorocyclobutane (RC318)", "八氟环丁烷（RC318）", "115-25-3", "halogenated"),
    ("dichlorofluoromethane", "dichlorofluoromethane (R21)", "二氯一氟甲烷（R21）", "75-43-4", "halogenated"),
    ("chlorodifluoroethane_r142b", "1-chloro-1,1-difluoroethane (R142b)", "1-氯-1,1-二氟乙烷（R142b）", "75-68-3", "halogenated"),
    ("trichlorofluoromethane", "trichlorofluoromethane (R11)", "三氯一氟甲烷（R11）", "75-69-4", "halogenated"),
    ("dichlorotetrafluoroethane_r114", "1,2-dichloro-1,1,2,2-tetrafluoroethane (R114)", "1,2-二氯四氟乙烷（R114）", "76-14-2", "halogenated"),
    ("hexafluoropropane_r236ea", "1,1,1,2,3,3-hexafluoropropane (R236ea)", "1,1,1,2,3,3-六氟丙烷（R236ea）", "431-63-0", "halogenated"),
    ("hexafluoropropane_r236fa", "1,1,1,3,3,3-hexafluoropropane (R236fa)", "1,1,1,3,3,3-六氟丙烷（R236fa）", "690-39-1", "halogenated"),
    ("dihydropyran", "3,4-dihydro-2H-pyran", "3,4-二氢-2H-吡喃", "110-87-2", "ether"),
    ("dimethylbenzoquinone_2_5", "2,5-dimethyl-1,4-benzoquinone", "2,5-二甲基对苯醌", "137-18-8", "quinone"),
    ("mephenesin", "mephenesin", "美芬新（甲苯丙醇）", "59-47-2", "pharmaceutical"),
    ("lawsone", "2-hydroxy-1,4-naphthoquinone (lawsone)", "2-羟基-1,4-萘醌（指甲花醌）", "83-72-7", "quinone"),
    ("phenazine", "phenazine", "吩嗪", "92-82-0", "heterocycle"),
    ("phenylacetic_acid", "phenylacetic acid", "苯乙酸", "103-82-2", "carboxylic_acid"),
    ("barbital", "barbital", "巴比妥", "57-44-3", "pharmaceutical"),
    ("phenylacetone", "1-phenyl-2-propanone", "苯基丙酮（1-苯基-2-丙酮）", "103-79-7", "ketone"),
    ("dipropylene_glycol", "2-(2-hydroxypropoxy)-1-propanol (dipropylene glycol isomer)", "二丙二醇（2-(2-羟丙氧基)-1-丙醇）", "106-62-7", "polyol"),
    ("dimethyl_succinate", "dimethyl succinate", "丁二酸二甲酯", "106-65-0", "ester"),
    ("propargyl_alcohol", "propargyl alcohol", "炔丙醇", "107-19-7", "alcohol"),
    ("dimethyl_malonate", "dimethyl malonate", "丙二酸二甲酯", "108-59-8", "ester"),
    ("hex_5_en_2_one", "5-hexen-2-one", "5-己烯-2-酮", "109-49-9", "ketone"),
    ("hexanedione_2_5", "2,5-hexanedione", "2,5-己二酮", "110-13-4", "ketone"),
    ("but_2_ene_1_4_diol", "2-butene-1,4-diol", "2-丁烯-1,4-二醇", "110-64-5", "polyol"),
    ("allyloxyethanol", "2-(allyloxy)ethanol", "乙二醇单烯丙基醚", "111-45-5", "glycol_ether"),
    ("ethoxyethoxyethanol", "2-(2-ethoxyethoxy)ethanol", "二乙二醇单乙醚", "111-90-0", "glycol_ether"),
    ("butoxyethoxyethanol", "2-(2-butoxyethoxy)ethanol", "二乙二醇单丁醚", "112-34-5", "glycol_ether"),
    ("diethylene_glycol_diethyl_ether", "diethylene glycol diethyl ether", "二乙二醇二乙醚", "112-36-7", "ether"),
    ("propene", "propene", "丙烯", "115-07-1", "alkene"),
    ("methylbutynol", "2-methyl-3-butyn-2-ol", "2-甲基-3-丁炔-2-醇", "115-19-5", "alcohol"),
]

IDS = [row[0] for row in COMPOUNDS]
BY_ID = {row[0]: {"id": row[0], "name_en": row[1], "name_zh": row[2], "cas": row[3], "class": row[4]} for row in COMPOUNDS}
assert len(IDS) == len(set(IDS)), "duplicate substance ids"
assert len({r[3] for r in COMPOUNDS}) == len(COMPOUNDS), "duplicate CAS"