Rohman Abdul, Ariani Rizka
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Gadjah Mada University, Yogyakarta 55281, Indonesia ; Center of Research for Fiqh Science and Technology (Cfirst), Universiti Teknologi Malaysia, Skudai 80200, Malaysia ; Research Center of Halal Products, Gadjah Mada University, Yogyakarta 55281, Indonesia.
ScientificWorldJournal. 2013 Nov 11;2013:740142. doi: 10.1155/2013/740142. eCollection 2013.
Fourier transform infrared spectroscopy (FTIR) combined with multivariate calibration of partial least square (PLS) was developed and optimized for the analysis of Nigella seed oil (NSO) in binary and ternary mixtures with corn oil (CO) and soybean oil (SO). Based on PLS modeling performed, quantitative analysis of NSO in binary mixtures with CO carried out using the second derivative FTIR spectra at combined frequencies of 2977-3028, 1666-1739, and 740-1446 cm(-1) revealed the highest value of coefficient of determination (R (2), 0.9984) and the lowest value of root mean square error of calibration (RMSEC, 1.34% v/v). NSO in binary mixtures with SO is successfully determined at the combined frequencies of 2985-3024 and 752-1755 cm(-1) using the first derivative FTIR spectra with R (2) and RMSEC values of 0.9970 and 0.47% v/v, respectively. Meanwhile, the second derivative FTIR spectra at the combined frequencies of 2977-3028 cm(-1), 1666-1739 cm(-1), and 740-1446 cm(-1) were selected for quantitative analysis of NSO in ternary mixture with CO and SO with R (2) and RMSEC values of 0.9993 and 0.86% v/v, respectively. The results showed that FTIR spectrophotometry is an accurate technique for the quantitative analysis of NSO in binary and ternary mixtures with CO and SO.
傅里叶变换红外光谱法（FTIR）结合偏最小二乘法（PLS）的多元校准技术被开发并优化，用于分析与玉米油（CO）和大豆油（SO）形成的二元和三元混合物中的黑种草籽油（NSO）。基于所进行的PLS建模，利用二阶导数FTIR光谱在2977 - 3028、1666 - 1739和740 - 1446 cm⁻¹的组合频率下对与CO形成的二元混合物中的NSO进行定量分析，结果显示决定系数（R²，0.9984）最高，校准均方根误差（RMSEC，1.34% v/v）最低。利用一阶导数FTIR光谱在2985 - 3024和752 - 1755 cm⁻¹的组合频率下成功测定了与SO形成的二元混合物中的NSO，R²和RMSEC值分别为0.9970和0.47% v/v。同时，选择二阶导数FTIR光谱在2977 - 3028 cm⁻¹、1666 - 1739 cm⁻¹和740 - 1446 cm⁻¹的组合频率下对与CO和SO形成的三元混合物中的NSO进行定量分析，R²和RMSEC值分别为0.9993和0.86% v/v。结果表明，FTIR分光光度法是一种准确的技术，可用于定量分析与CO和SO形成的二元和三元混合物中的NSO。
