{
  "abstract": "3-Methylindole is a concentration-dependent aroma compound, and its formation mechanism in the tryptophan-glucose Maillard reaction is crucial for flavor regulation but remains incompletely elucidated. Using gas chromatography-olfactometry-mass spectrometry (GC-O-MS), 3-methylindole was identified as a key odor-active compound (OAV > 1). Reactive molecular dynamics (ReaxFF MD) and density functional theory (DFT) revealed a sequential pathway involving nucleophilic addition, Amadori rearrangement, dehydration, decarboxylation, and Strecker degradation, and characterized 16 transition states and their activation energies, indicating a net endothermic reaction. Pyrolysis-gas chromatography–mass spectrometry (Py-GC–MS) detected methylglyoxal and indole-3-acetaldehyde as key intermediates, whose temperature-dependent concentration trends supported the proposed pathway. Differential scanning calorimetry (DSC) further confirmed the multi-stage endothermic behavior, consistent with the DFT results. This study proposes a complete formation mechanism of 3-methylindole, providing a theoretical basis for indole-type flavor generation and a methodological framework for studying volatile compounds in complex thermally processed food systems.",
  "abstract_shown": true,
  "affiliations": [
    "School of Food Science and Engineering, Ningxia University, Yinchuan 750021, People's Republic of China; School of Biological Science and Engineering, North Minzu University, Yinchuan 750021, People's Republic of China",
    "School of Food Science and Engineering, Ningxia University, Yinchuan 750021, People's Republic of China",
    "School of Biological Science and Engineering, North Minzu University, Yinchuan 750021, People's Republic of China",
    "School of Agriculture & Biology, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China",
    "Ningxia Ningyang Food Co., Ltd., Wuzhong 751100, People's Republic of China",
    "School of Food Science and Engineering, Ningxia University, Yinchuan 750021, People's Republic of China; School of Agriculture & Biology, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Yuan-Yuan Yang"
    },
    {
      "name": "Chao-Kun Wei"
    },
    {
      "affs": [
        1
      ],
      "name": "Xin Pan"
    },
    {
      "affs": [
        2
      ],
      "name": "An-Ran Zheng"
    },
    {
      "affs": [
        3
      ],
      "name": "Wen-Li Wang"
    },
    {
      "affs": [
        4
      ],
      "name": "Chun-Mei Yang"
    },
    {
      "affs": [
        5
      ],
      "name": "Yuan Liu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5q05bbv0xe3p0.bib",
  "cited_by": 0,
  "doi": "10.1016/j.fochx.2026.104719",
  "fulltext_url": "http://www.sciencedirect.com/science/article/pii/S259015752601240X",
  "id": "5q05bbv0xe3p0",
  "issns": [
    "2590-1575"
  ],
  "landing_url": "https://doi.org/10.1016/j.fochx.2026.104719",
  "language": "en",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "lcc",
      "TP368-456"
    ],
    [
      "lcc",
      "TX341-641"
    ],
    [
      "openalex",
      "1106|Potato Plant Research"
    ]
  ],
  "openalex": "W7162332725",
  "pdf_url": "https://www.sciencedirect.com/science/article/pii/S259015752601240X/pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-06",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/5q05bbv0xe3p0.ris",
  "sources": [
    {
      "first_seen": "2026-11-06T14:21:05Z",
      "native_id": "000f7a89aac241faa15028084aa74b8a",
      "source": "doaj",
      "url": "https://doi.org/10.1016/j.fochx.2026.104719"
    }
  ],
  "subjects": [
    {
      "field": "medicine",
      "origin": "lcc:TX341-641",
      "subfield": "nutrition"
    }
  ],
  "title": "Unraveling the formation mechanism of 3-methylindole from tryptophan in the glucose-mediated Maillard reaction: a combined ReaxFF MD, DFT, and experimental study",
  "title_text": "Unraveling the formation mechanism of 3-methylindole from tryptophan in the glucose-mediated Maillard reaction: a combined ReaxFF MD, DFT, and experimental study",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T14:20:18Z",
  "url": "https://research.draconitic.com/paper/5q05bbv0xe3p0",
  "venue": "Food Chemistry: X",
  "versions": []
}