Abstract The potential of the cocoa bean husk (CBH) as a natural source of bioactive compounds is ever-increasing. In this work, its bioactive compounds and antioxidant activity were analyzed using near infrared spectroscopy in samples of CBH. Beans were harvested and fermented in a Mexican gene bank. Reference data on total sugars, total phenols, phenolic compounds, theobromine, and antioxidant activity were correlated with the intact husk and bean spectra. The Modified Partial Least Square regression method (MPLSR) was used to develop calibrations. Good calibration statistics were obtained for total sugars (r2 = 0.90), theobromine (r2 = 0.83) and total phenols (r2 = 0.81) in data related to the CBH spectra, with a ratio of standard deviation/standard error of cross validation (RPD) of 3.16, 2.39 and 2.28, respectively. Acceptable calibrations for the estimation of bioactive compounds in CBH were obtained for the first time from the spectra of intact grain samples. Industries interested in bioactive compounds from CBH could use this technology as an easy and fast method to predict their contents, while avoiding the inconvenient de-husking process.

中文翻译：

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近红外光谱用于快速分析完整可可豆壳中生物活性化合物的可行性

摘要 可可豆壳 (CBH) 作为生物活性化合物的天然来源的潜力不断增加。在这项工作中，使用近红外光谱分析了 CBH 样品中的生物活性化合物和抗氧化活性。在墨西哥基因库中收获和发酵豆类。总糖、总酚、酚类化合物、可可碱和抗氧化活性的参考数据与完整的外壳和豆类光谱相关。修正的偏最小二乘回归方法 (MPLSR) 用于开发校准。在与 CBH 光谱相关的数据中，总糖 (r2 = 0.90)、可可碱 (r2 = 0.83) 和总酚 (r2 = 0.81) 获得了良好的校准统计数据，标准偏差/交叉验证标准误差 (RPD) 的比率) 分别为 3.16、2.39 和 2.28。从完整谷物样品的光谱中首次获得了用于估计 CBH 中生物活性化合物的可接受校准。对来自 CBH 的生物活性化合物感兴趣的行业可以使用该技术作为一种简单快速的方法来预测其含量，同时避免不方便的脱壳过程。