{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "70a9f07e",
   "metadata": {},
   "source": [
    "# Basic online search\n",
    "\n",
    "This notebook demonstrates live NIST Chemistry WebBook search calls. The documentation build renders pregenerated outputs and does not execute this notebook automatically."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "24d94ef3",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-05-20T17:37:51.393533Z",
     "iopub.status.busy": "2026-05-20T17:37:51.393343Z",
     "iopub.status.idle": "2026-05-20T17:37:52.394249Z",
     "shell.execute_reply": "2026-05-20T17:37:52.393784Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "NistSearch(success=True, num_compounds=1, lost=False, message='')"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import nistchempy as nist\n",
    "\n",
    "search = nist.run_search('benzene', 'name')\n",
    "search"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "0204023d",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-05-20T17:37:52.395951Z",
     "iopub.status.busy": "2026-05-20T17:37:52.395694Z",
     "iopub.status.idle": "2026-05-20T17:37:52.398581Z",
     "shell.execute_reply": "2026-05-20T17:37:52.398163Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(True, 1, ['C71432'])"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "search.success, search.num_compounds, search.compound_ids[:5]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "bdfa157c",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-05-20T17:37:52.399648Z",
     "iopub.status.busy": "2026-05-20T17:37:52.399513Z",
     "iopub.status.idle": "2026-05-20T17:37:53.069333Z",
     "shell.execute_reply": "2026-05-20T17:37:53.068870Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "NistCompound(ID=C71432)"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "compounds = search.load_found_compounds()\n",
    "compounds[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "6c7945a4",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-05-20T17:37:53.070933Z",
     "iopub.status.busy": "2026-05-20T17:37:53.070766Z",
     "iopub.status.idle": "2026-05-20T17:37:53.073897Z",
     "shell.execute_reply": "2026-05-20T17:37:53.073390Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'record_type': 'compound',\n",
       " 'compound_id': 'C71432',\n",
       " 'source_url': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432',\n",
       " 'retrieved_at': '',\n",
       " 'ID': 'C71432',\n",
       " 'name': 'Benzene',\n",
       " 'synonyms': ['[6]Annulene',\n",
       "  'Benzol',\n",
       "  'Benzole',\n",
       "  'Coal naphtha',\n",
       "  'Cyclohexatriene',\n",
       "  'Phenyl hydride',\n",
       "  'Pyrobenzol',\n",
       "  'Pyrobenzole',\n",
       "  'Benzolene',\n",
       "  'Bicarburet of hydrogen',\n",
       "  'Carbon oil',\n",
       "  'Mineral naphtha',\n",
       "  'Motor benzol',\n",
       "  'Benzeen',\n",
       "  'Benzen',\n",
       "  'Benzin',\n",
       "  'Benzine',\n",
       "  'Benzolo',\n",
       "  'Fenzen',\n",
       "  'NCI-C55276',\n",
       "  'Phene',\n",
       "  'Rcra waste number U019',\n",
       "  'UN 1114',\n",
       "  'NSC 67315',\n",
       "  '1,3,5-Cyclohexatriene'],\n",
       " 'formula': 'C 6 H 6',\n",
       " 'mol_weight': 78.1118,\n",
       " 'inchi': 'InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H',\n",
       " 'inchi_key': 'UHOVQNZJYSORNB-UHFFFAOYSA-N',\n",
       " 'cas_rn': '71-43-2',\n",
       " 'mol_refs': {'mol2D': 'https://webbook.nist.gov/cgi/cbook.cgi?Str2File=C71432',\n",
       "  'mol3D': 'https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C71432'},\n",
       " 'data_refs': {'cTG': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=1#Thermo-Gas',\n",
       "  'cTC': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=2#Thermo-Condensed',\n",
       "  'cTP': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=4#Thermo-Phase',\n",
       "  'cTR': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=8#Thermo-React',\n",
       "  'cSO': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=10#Solubility',\n",
       "  'cIE': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=20#Ion-Energetics',\n",
       "  'cIC': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=40#Ion-Cluster',\n",
       "  'cIR': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=80#IR-Spec',\n",
       "  'cMS': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=200#Mass-Spec',\n",
       "  'cUV': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=400#UV-Vis-Spec',\n",
       "  'cES': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=800#Electronic-Spec',\n",
       "  'cGC': 'https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=2000#Gas-Chrom',\n",
       "  'Fluid Properties': 'https://webbook.nist.gov/cgi/fluid.cgi?ID=C71432&Action=Page'},\n",
       " 'nist_public_refs': {'Electron-Impact Ionization Cross Sections (on physics web site)': 'https://physics.nist.gov/cgi-bin/Ionization/table.pl?ionization=C6H6xx0',\n",
       "  'Gas Phase Kinetics Database': 'https://kinetics.nist.gov/kinetics/rpSearch?cas=71432',\n",
       "  'X-ray Photoelectron Spectroscopy Database, version 5.0': 'https://srdata.nist.gov/xps/SpectralByCompdDd/2349',\n",
       "  'NIST Polycyclic Aromatic Hydrocarbon Structure Index': 'https://pah.nist.gov/?q=pah001'},\n",
       " 'nist_subscription_refs': {'NIST / TRC Web Thermo Tables, \"lite\" edition (thermophysical and thermochemical data)': 'https://wtt-lite.nist.gov/wtt-lite/index.html?cmp=benzene',\n",
       "  'NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)': 'https://wtt-pro.nist.gov/wtt-pro/index.html?cmp=benzene'}}"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "compounds[0].to_dict()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "6157ada9",
   "metadata": {},
   "source": [
    "The local index is not required for ordinary online search. It is useful when you need broad local filtering by known WebBook section availability."
   ]
  }
 ],
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