通过功能组过和-交换改善代谢物注释在组织内化学衍生物化质谱成像中的功能组过和-交换
Anna Uhlmansiek1, Josiah J Rensner1, Young Jin Lee1
1Department of Chemistry, Iowa State University, Ames, Iowa 50010, United States.
Journal of the American Society for Mass Spectrometry
|November 19, 2025
概括
这项研究引入了一项新的工作流程,以改善质谱成像中的代谢物识别. 该方法通过过潜在匹配来提高准确性,显著减少复杂生物样本中的不正确注释.
科学领域:
- 代谢学 代谢学 代谢学
- 分析化学 分析化学
- 生物技术是生物技术.
背景情况:
- 矩阵辅助激光吸附离子化质谱成像 (MALDI-MSI) 为代谢物可视化提供了高空间分辨率.
- 未定位的空间代谢学面临着低离子化和代谢物注释不准确的挑战,特别是区分结构异构体.
- 组织上化学衍生 (OTCD) 改善了电离,像METASPACE这样的平台有助于注释,但同位素含糊性仍然存在.
研究的目的:
- 为OTCD-MALDI-MSI开发和验证一个改进的注释工作流程,以提高代谢物识别的准确性.
- 解决在非目标空间代谢学中区分结构异构体的挑战.
- 提高复杂生物组织中代谢物概况的可靠性和可扩展性.
主要方法:
- 集成的功能组过 (基于SMARTS的子结构匹配) 和气相-交换 (HDX) 用于过.
- 将工作流应用于使用吉拉德试剂T和P的玉米根段的MALDI-MSI.
- 使用植物特异性COCONUT代谢物数据库进行注释.
主要成果:
- 结合过策略将不正确的注释减少了约67% (从每个特征的7.3~2.4).
- 显著提高了注释准确性和对OTCD-MALDI-MSI数据的信心.
- 在玉米根段中证明了工作流的有效性.
结论:
- 开发的工作流提高了OTCD-MALDI-MSI中代谢物注释的可靠性.
- 将OTCD与结构信息过 (功能组和HDX) 结合起来,克服了空间代谢学中的关键局限性.
- 这一进步使复杂的生物样本中更准确,更可扩展的代谢物分析成为可能.
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