FT-IR-ATR法预测卷烟主流烟气中的焦油、烟碱和水分

Prediction of Tar,Nicotine and Moisture Contents in Mainstream Cigarette Smoke with FT-IR-ATR Spectrometry

应用傅里叶变换红外光谱仪采集了420个卷烟样品主流烟气总粒相物异丙醇萃取液的FT-IR-ATR光谱,并应用二阶微分法和Karl Norris滤波器对这些IR光谱信号进行了基线校正和降噪处理,再通过PLS法将预处理的390个卷烟萃取液试样的IR光谱与用标准方法测定的烟气焦油、烟碱和水分含量进行拟合,建立了预测卷烟主流烟气焦油、烟碱和水分含量的校正模型,并将未进入校正集的30个卷烟样品的模型预测值与标准方法的测定值进行了配对t-检验。结果表明:①卷烟主流烟气焦油、烟碱和水分校正模型的相关系数分别为0.9807、0.9789和0.9690,交互校验均方残差分别为0.4839、0.0532和0.1482mg/支,预测的线性范围分别为9.50～18.00、0.95～1.60和1.30～3.50mg/支;②在P>0.05的条件下,烟气焦油、烟碱和水分的模型预测值与标准方法的测定值均无显著性差异。该法适用于卷烟主流烟气焦油、烟碱和水分的快速分析。

The FT-IR-ATR spectra of isopropanol extracts from total particulate matter of mainstream smoke of 420 cigarette samples were collected and then treated with second differential method and Karl Norris filter for baseline correction and noise reduction. The calibration models for predicting tar, nicotine and moisture contents in mainstream smoke were developed by fitting with PLS the pretreated spectral data of 390 extracts with their respective tar, nicotine and moisture contents determined by standard methods. The tar, nicotine and moisture contents in mainstream smoke of remained 30 cigarette samples predicted by the models and their respective tar, nicotine and moisture contents determined by the standard methods were t-tested in pairs. The results showed that： 1 ） the correlation coefficients of the models for tar, nicotine and moisture contents were 0. 9807, 0.9789 and 0. 9690, and the root mean square errors of cross check were 0. 4839, 0. 0532 and 0. 1482 mg/cig, and their linear ranges of prediction were 9.50 to 18.00, 0.95 to 1.60, and 1.30 to 3.50 mg/cig, respectively; and 2） there was no significant difference between the predicted values and determined values in the condition of P 〉 0.05. This method was suitable to fast analysis of tar, nicotine and moisture contents in mainstream cigarette smoke.