林业科学 ›› 2026, Vol. 62 ›› Issue (2): 111-125.doi: 10.11707/j.1001-7488.LYKX20240779
• 研究论文 • 上一篇
钟慧奇1,2,柴静瑜1,王开良1,3,滕建华4,毕文玉5,王安妮1,6,林萍1,3,*(
)
收稿日期:2024-12-18
修回日期:2025-11-05
出版日期:2026-02-25
发布日期:2026-03-04
通讯作者:
林萍
E-mail:linping80@126.com
基金资助:
Huiqi Zhong1,2,Jingyu Chai1,Kailiang Wang1,3,Jianhua Teng4,Wenyu Bi5,Anni Wang1,6,Ping Lin1,3,*(
)
Received:2024-12-18
Revised:2025-11-05
Online:2026-02-25
Published:2026-03-04
Contact:
Ping Lin
E-mail:linping80@126.com
摘要:
目的: 开发一种低成本、无损、精准且可批量检测油茶种仁油脂含量和脂肪酸成分含量的方法,以提高油茶油脂性状的评估效率。方法: 以220份油茶无性系种仁为材料,采用索氏抽提法测定种仁油脂含量、气相色谱法测定油茶籽油脂肪酸成分含量,采集种仁在波长1 000~2 500 nm间的近红外光谱,应用9种方法对光谱数据进行预处理后,分别通过随机抽样法(RS)和光谱?理化值共生距离算法(SPXY)按4∶1将样本划分为校准集和预测集,运用竞争性自适应重加权算法(CARS)从光谱数据中选择与各油茶油脂性状显著相关的关键波长,并建立油茶种仁油脂含量和脂肪酸成分含量的偏最小二乘回归(PLSR)预测模型。结果: 油茶种仁油脂含量以及7种脂肪酸(棕榈酸、棕榈烯酸、硬脂酸、油酸、亚油酸、亚麻酸、顺-11-二十碳烯酸)含量的变化范围均符合或接近正态分布。2种方法划分样本集所建油脂含量预测模型均具有良好的精度和稳定性,采用RS法划分样本集下,以标准正态变换(SNV)预处理方法最优,选择14个关键波长,相对分析误差(RPD)为5.205 5,预测集决定系数(
中图分类号:
钟慧奇,柴静瑜,王开良,滕建华,毕文玉,王安妮,林萍. 基于CARS-PLSR的油茶种仁油脂含量和脂肪酸成分的近红外光谱预测模型构建[J]. 林业科学, 2026, 62(2): 111-125.
Huiqi Zhong,Jingyu Chai,Kailiang Wang,Jianhua Teng,Wenyu Bi,Anni Wang,Ping Lin. Construction of Near Infrared Spectroscopy Prediction Models Based on CARS-PLSR for Determining Oil Content and Fatty Acid Composition of Camellia oleifera Kernel[J]. Scientia Silvae Sinicae, 2026, 62(2): 111-125.
表1
校准集和预测集样品油脂含量、脂肪酸含量的分布"
| 项目Item | RS法划分样本集 Partitioning sample sets with RS | SPXY算法划分样本集 Partitioning sample sets with SPXY | ||||
| 校准集Calibration set | 预测集Prediction set | 校准集Calibration set | 预测集Prediction set | |||
| 样本数量 Sample number | 160 | 40 | 160 | 40 | ||
| 油脂含量 Oil content (OC)/ [g·(100 g)?1] | 最小值Minimum | 16.01 | 16.32~19.56 | 16.01~16.32 | 16.01~20.11 | |
| 最大值Maximum | 51.96~55.22 | 50.33~55.22 | 55.22 | 51.90~53.68 | ||
| 平均值Mean | 38.64~39.23 | 37.37~39.74 | 38.15~39.16 | 37.65~41.68 | ||
| 标准差Standard deviation | 8.59~9.16 | 7.35~9.80 | 8.80~9.22 | 6.97~8.96 | ||
| 棕榈酸 Palmitic acid (C16:0) (%) | 最小值Minimum | 7.09 | 7.59~8.34 | 7.09 | 7.59~8.39 | |
| 最大值Maximum | 11.30~11.40 | 10.60~11.40 | 11.40 | 10.60~11.20 | ||
| 平均值Mean | 9.41~9.46 | 9.34~9.54 | 9.42~9.48 | 9.26~9.50 | ||
| 标准差Standard deviation | 0.86~0.90 | 0.56~0.77 | 0.88~0.90 | 0.57~0.69 | ||
| 棕榈烯酸 Palmitoleic acid (C16:1) (%) | 最小值Minimum | 0.05 | 0.06~0.90 | 0.06 | 0.06~0.09 | |
| 最大值Maximum | 0.31 | 0.18~0.23 | 0.32 | 0.20 | ||
| 平均值Mean | 0.14 | 0.13~0.14 | 0.13~0.14 | 0.12~0.13 | ||
| 标准差Standard deviation | 0.04~0.05 | 0.02~0.04 | 0.04~0.05 | 0.02~0.03 | ||
| 硬脂酸 Stearic acid (C18:0) (%) | 最小值Minimum | 0.89 | 1.14~1.34 | 0.89 | 1.14~1.23 | |
| 最大值Maximum | 2.73 | 2.14~2.30 | 2.73 | 2.14~2.29 | ||
| 平均值Mean | 1.73~1.76 | 1.64~1.75 | 1.73~1.74 | 1.68~1.76 | ||
| 标准差Standard deviation | 0.31~0.32 | 0.21~0.27 | 0.31~0.32 | 0.21~0.27 | ||
| 油酸 Oleic acid (C18:1) (%) | 最小值Minimum | 69.10, 69.30 | 69.10~73.50 | 69.10 | 69.30~73.30 | |
| 最大值Maximum | 84.60 | 82.50~84.10 | 84.60 | 82.30~82.60 | ||
| 平均值Mean | 77.29~77.52 | 77.34~78.27 | 77.35~77.49 | 77.46~78.05 | ||
| 标准差Standard deviation | 3.32~3.48 | 2.42~3.31 | 3.41~3.50 | 2.44~2.95 | ||
| 亚油酸 Linoleic acid (C18:2) (%) | 最小值Minimum | 4.71, 5.65 | 4.71~6.80 | 4.71 | 5.65~6.63 | |
| 最大值Maximum | 18.10 | 15.10~16.90 | 18.10 | 13.80~18.00 | ||
| 平均值Mean | 10.12~10.40 | 9.84~10.99 | 10.30~10.52 | 9.36~10.26 | ||
| 标准差Standard deviation | 2.73~2.96 | 2.08~2.90 | 2.84~2.94 | 2.00~2.58 | ||
| 亚麻酸 Linolenic acid (C18:3) (%) | 最小值Minimum | 0.13 | 0.20~0.22 | 0.13 | 0.21~0.23 | |
| 最大值Maximum | 0.92 | 0.55~0.70 | 0.92 | 0.43~0.67 | ||
| 平均值Mean | 0.37~0.38 | 0.33~0.37 | 0.37~0.38 | 0.31~0.35 | ||
| 标准差Standard deviation | 0.13~0.14 | 0.07~0.17 | 0.13~0.14 | 0.05~0.11 | ||
| 顺-11-二十碳烯酸 Cis-11-eicosenoic acid (C20:1) (%) | 最小值Minimum | 0.43, 0.43 | 0.43~0.47 | 0.43 | 0.44~0.47 | |
| 最大值Maximum | 0.83 | 0.62~0.70 | 0.83 | 0.636~0.70 | ||
| 平均值Mean | 0.54~0.55 | 0.52~0.55 | 0.54~0.55 | 0.53~0.54 | ||
| 标准差Standard deviation | 0.06~0.07 | 0.05~0.06 | 0.06~0.07 | 0.04~0.06 | ||
图4
RS (A)和SPXY (B)划分样本集不同预处理下的特征波长选择分布(油脂含量) 圆圈标识位置为筛选出的特征波长区The circled positions indicate the selected feature wavelength regions. RAW:原始数据Raw data;SG:Savitzky-Golay 卷积平滑Savitzky-Golay convolution smoothing;FD:一阶导数First derivative; SD:二阶导数Second derivative; SNV:标准正态变换Standard normal variate; CR:连续统去除Continuum removal."
图5
RS (A)和SPXY (B)划分样本集下油脂含量PLSR模型最优潜变量数量的确定 红色点标识位置为筛选出的潜变量The red dot positions indicate the selected latent variables. RAW:原始数据Raw data;SG:Savitzky-Golay 卷积平滑Savitzky-Golay convolution smoothing;FD:一阶导数First derivative; SD:二阶导数Second derivative; SNV:标准正态变换Standard normal variate; CR:连续统去除Continuum removal."
表2
不同预处理后种仁油脂含量预测模型的相关参数①"
| 样本集划分方法 Partitioning sample sets method | 预处理方法 Preprocessing method | 波长选择 数量 Number of wavelengths selected | 潜变量 数量 Number of latent variables | 相对分析 误差Relative percent deviation (RPD) | 校准集 Calibration set | 校准集交叉验证 Cross validation | 预测集 Prediction set | |||||
| RMSEc/ [g·(100 g)?1] | RMSEcv/ [g·(100 g)?1] | RMSEp/ [g·(100 g)?1] | ||||||||||
| 随机抽样法 Random sampling (RS) | RAW | 16 | 12 | 4.014 1 | 0.884 4 | 2.958 8 | 0.853 0 | 3.336 6 | 0.937 0 | 2.283 9 | ||
| SG | 23 | 12 | 3.884 6 | 0.878 2 | 3.037 7 | 0.848 7 | 3.385 7 | 0.934 8 | 2.377 6 | |||
| FD | 28 | 15 | 3.549 0 | 0.904 8 | 2.779 0 | 0.876 2 | 3.169 8 | 0.918 8 | 2.259 6 | |||
| SD | 17 | 13 | 4.117 2 | 0.900 0 | 2.766 4 | 0.877 9 | 3.057 0 | 0.953 1 | 2.211 4 | |||
| SNV | 14 | 13 | 5.205 5 | 0.910 1 | 2.579 9 | 0.890 5 | 2.847 1 | 0.965 1 | 1.854 8 | |||
| SNV+SG | 31 | 14 | 4.698 3 | 0.908 7 | 2.723 1 | 0.884 6 | 3.060 5 | 0.953 6 | 1.703 2 | |||
| SNV+FD | 34 | 15 | 4.914 1 | 0.919 0 | 2.478 7 | 0.892 7 | 2.852 5 | 0.959 3 | 1.856 2 | |||
| SNV+SD | 19 | 14 | 5.009 5 | 0.917 5 | 2.460 4 | 0.892 1 | 2.814 3 | 0.959 4 | 1.955 9 | |||
| CR | 22 | 11 | 3.227 4 | 0.892 9 | 2.989 4 | 0.849 5 | 3.543 1 | 0.902 4 | 2.276 2 | |||
| CR+SG | 16 | 10 | 3.610 1 | 0.875 8 | 3.175 2 | 0.850 0 | 3.488 6 | 0.924 0 | 2.184 5 | |||
| 光谱?理化值共生距离 算法Sample set partitioning based on joint X-Y distance (SPXY) | RAW | 18 | 12 | 2.696 4 | 0.914 2 | 2.693 9 | 0.894 7 | 2.984 7 | 0.859 3 | 2.621 8 | ||
| SG | 16 | 15 | 2.493 6 | 0.895 7 | 2.969 2 | 0.869 5 | 3.321 5 | 0.839 0 | 2.806 2 | |||
| FD | 21 | 11 | 2.637 5 | 0.894 0 | 2.940 7 | 0.868 7 | 3.272 6 | 0.865 6 | 2.950 8 | |||
| SD | 21 | 14 | 3.359 6 | 0.912 2 | 2.679 4 | 0.883 0 | 3.092 0 | 0.915 9 | 2.338 7 | |||
| SNV | 12 | 12 | 2.920 2 | 0.910 6 | 2.740 1 | 0.894 3 | 2.978 9 | 0.882 3 | 2.467 0 | |||
| SNV+SG | 16 | 15 | 3.092 4 | 0.922 9 | 2.553 4 | 0.906 6 | 2.808 8 | 0.893 0 | 2.253 8 | |||
| SNV+FD | 25 | 15 | 3.417 0 | 0.924 1 | 2.416 2 | 0.902 0 | 2.745 2 | 0.916 8 | 2.622 4 | |||
| SNV+SD | 19 | 12 | 3.432 5 | 0.925 8 | 2.429 4 | 0.904 6 | 2.755 5 | 0.913 5 | 2.268 2 | |||
| CR | 16 | 11 | 2.208 5 | 0.907 6 | 2.777 5 | 0.889 3 | 3.039 9 | 0.801 1 | 3.322 0 | |||
| CR+SG | 16 | 8 | 2.192 2 | 0.897 4 | 2.929 6 | 0.878 6 | 3.187 4 | 0.802 8 | 3.326 9 | |||
表3
脂肪酸含量近红外预测模型的相关参数(RS法划分样本集)①"
| 脂肪酸 Fatty acid | 预处理方法 Preprocessing method | 波长选择 数量 Number of wavelengths selected | 潜变量数量 Number of latent variables | 相对分析 误差Relative percent deviation (RPD) | 校准集 Calibration set | 校准集交叉 验证Cross validation | 预测集 Prediction set | |||||
| RMSEc (%) | RMSEcv (%) | RMSEp (%) | ||||||||||
| 棕榈酸 Palmitic acid (C16:0) | SD | 31 | 14 | 1.408 6 | 0.485 8 | 0.616 8 | 0.711 3 | 0.545 3 | 0.543 9 | |||
| 棕榈烯酸 Palmitoleic acid (C16:1) | SNV | 20 | 8 | 1.493 5 | 0.377 5 | 0.034 7 | 0.233 5 | 0.038 5 | 0.605 8 | 0.022 1 | ||
| 硬脂酸 Stearic acid (C18:0) | SD | 14 | 11 | 1.648 9 | 0.408 7 | 0.237 8 | 0.307 5 | 0.257 3 | 0.631 7 | 0.164 2 | ||
| 油酸 Oleic acid (C18:1) | SD | 25 | 12 | 1.939 4 | 0.556 1 | 2.207 4 | 0.429 0 | 2.503 3 | 0.738 5 | 1.707 1 | ||
| 亚油酸 Linoleic acid (C18:2) | SNV | 29 | 14 | 2.116 4 | 0.530 7 | 1.866 8 | 0.356 8 | 2.185 4 | 0.775 4 | 1.370 2 | ||
| 亚麻酸 Linolenic acid (C18:3) | CR | 20 | 13 | 2.338 1 | 0.622 0 | 0.083 5 | 0.508 2 | 0.095 2 | 0.831 6 | 0.049 2 | ||
| 顺-11-二十碳烯酸 Cis-11-eicosenoic acid (C20:1) | SD | 16 | 13 | 1.683 1 | 0.489 3 | 0.046 5 | 0.374 5 | 0.051 5 | 0.644 0 | 0.034 7 | ||
表4
脂肪酸含量近红外预测模型的相关参数(SPXY算法划分样本集)①"
| 脂肪酸 Fatty acid | 预处理方法 Preprocessing method | 波长选择 数量 Number of wavelengths selected | 潜变量数量 Number of latent variables | 相对分析 误差Relative percent deviation (RPD) | 校准集 Calibration set | 校准集交叉 验证Cross validation | 预测集 Prediction set | |||||
| RMSEc (%) | RMSEcv (%) | RMSEp (%) | ||||||||||
| 棕榈酸 Palmitic acid (C16:0) | SD | 28 | 15 | 1.254 2 | 0.467 5 | 0.642 0 | 0.265 1 | 0.754 3 | 0.358 0 | 0.507 8 | ||
| 棕榈烯酸 Palmitoleic acid (C16:1) | FD | 14 | 11 | 1.242 0 | 0.340 4 | 0.036 2 | 0.248 1 | 0.038 6 | 0.413 5 | 0.023 5 | ||
| 硬脂酸 Stearic acid (C18:0) | SD | 16 | 13 | 1.265 8 | 0.471 6 | 0.228 7 | 0.362 0 | 0.251 3 | 0.374 4 | 0.188 8 | ||
| 油酸 Oleic acid (C18:1) | SD | 30 | 14 | 1.946 3 | 0.596 3 | 2.160 0 | 0.459 8 | 2.498 6 | 0.735 0 | 1.513 3 | ||
| 亚油酸 Linoleic acid (C18:2) | CR | 24 | 14 | 1.864 5 | 0.553 3 | 1.928 7 | 0.412 9 | 2.211 1 | 0.733 2 | 1.182 2 | ||
| 亚麻酸 Linolenic acid (C18:3) | SD | 19 | 14 | 1.910 4 | 0.654 6 | 0.080 8 | 0.564 8 | 0.090 7 | 0.735 6 | 0.055 3 | ||
| 顺-11-二十碳烯酸 Cis-11-eicosenoic acid (C20:1) | SNV+SD | 21 | 13 | 1.348 6 | 0.557 8 | 0.043 5 | 0.444 7 | 0.048 8 | 0.480 1 | 0.041 7 | ||
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