| A | |
| Adduct ion | 加合离子 |
| Adjust determination coefficient | 校正决定系数 |
| Analysis of covariance | 协方差分析 |
| Analysis of variance | 方差分析 |
| Analytical chemistry | 分析化学 |
| Arithmetic scale | 算术标度 |
| Artificial intelligence | 人工智能 |
| Artificial neural network | 人工神经网络 |
| Asymmetry factor | 非对称因子 |
| Atmospheric-pressure chemical ionization | 大气压化学电离 |
| B | |
| Back-propagation network | 反向传播人工神经网络 |
| Bartlett’s sphericity test | Bartlett's 检验 |
| Base peak intensity chromatogram | 基峰离子流色谱图 |
| Best matching unit | 最优拟合单元 |
| Big data | 大数据 |
| C | |
| Calibration factor | 校正因子 |
| Calibration set | 校正集 |
| Canonical correlation analysis | 典型相关分析 |
| Canonical variate | 典型变量 |
| Capitalization on chance | 偶然相关性 |
| Centering | 中心化 |
| Centroid mass spectrum | 棒状质谱图 |
| Chemical fingerprint | 化学指纹图谱 |
| Chemometrics | 化学计量学 |
| Chromatogram background subtraction | 图谱背景扣除 |
| Chromatogram smoothing | 图谱平滑 |
| Chromatogram truncate | 图谱裁剪 |
| Chromatographic fingerprint | 色谱指纹图谱 |
| CIE1931 color space | CIE1931色彩空间 |
| Cityblock distance | 街区距离 |
| Coeluting chromatographic peaks | 共流出色谱峰 |
| Color channel | 颜色通道 |
| Column chromatography | 柱色谱法 |
| Common pattern | 共有模式 |
| Common peak weighting | 共有峰加权 |
| Complex systems | 复杂体系 |
| Confidence of deconvoluted peak | 解卷积峰置信度 |
| Convolution | 卷积 |
| Cosine similarity | 夹角余弦相似度 |
| Covariance matrix | 协方差矩阵 |
| Cross validation | 交叉验证 |
| D | |
| Data dimension reduction | 数据降维 |
| Data mining | 数据挖掘 |
| Data pretreatment | 数据预处理 |
| Data snapshot | 数据快照 |
| Deconvoluted chromatographic peak | 解卷积色谱峰 |
| Deconvoluted mass spectrum | 解卷积质谱图 |
| Deconvoluted total ion current | 解卷积总离子流色谱图 |
| Dendrogram | 谱系图 |
| Densitometer | 光密度扫描法 |
| Dependent variable | 因变量 |
| Derivatization | 衍生化 |
| Determination coefficient | 决定系数 |
| Detrending | 去趋势算法 |
| Dimensionality curse | 维数灾难 |
| Direct analysis real time mass spectrometry | 直接实时分析质谱 |
| Dry lab experiment | 干法实验 |
| E | |
| Eigen decomposition | 特征值分解 |
| Electron ionization | 电子轰击离子化 |
| Electronic signature | 电子签名 |
| Electrospray ionization | 电喷雾离子化 |
| Energy function | 能量函数 |
| Entropy | 熵 |
| Euclidean distance | 欧几里得距离 |
| External standard method with calibration factor | 加校正因子的外标法 |
| External standard quantitative determination | 外标法含量测定 |
| Extracted ion chromatogram | 提取离子流色谱图 |
| F | |
| False acceptance rate | 误识率 |
| False rejection rate | 拒识率 |
| Fast non-invasive analysis | 快速无损分析 |
| Feature extraction | 特征提取 |
| Feedforward network | 前馈网络 |
| Fluorescent quenching | 荧光淬灭 |
| Fourier transform infrared spectroscopy | 傅里叶变换红外光谱法 |
| F-test | F检验 |
| Full width at half maxima | 半（高）峰宽 |
| G | |
| Gas chromatography | 气相色谱法 |
| Gas chromatography hyphenated mass spectrometry | 气质联用 |
| Generalization ability | 泛化能力 |
| Geometric margin | 几何边缘 |
| Grey analytical system | 灰色分析系统 |
| Grid search | 网格搜索 |
| H | |
| Hierarchical cluster analysis | 系统聚类分析 |
| High dimensional linear inseparable | 高维线性不可分 |
| High-performance parallel computing | 高性能并行计算 |
| High dimensional feature subspace | 高维特征空间 |
| High-performance capillary electrophoresis | 高效毛细管电泳 |
| High-performance liquid chromatography | 高效色谱法 |
| High-performance thin-layer chromatography | 高效薄层色谱法 |
| High-resolution mass spectrometry | 高分辨质谱法 |
| High throughput analysis | 高通量分析 |
| Hopfield network | Hopfield网络 |
| Horn's procedure | Horn规则 |
| Hotelling’s T2 test | Hotelling's T2检验 |
| I | |
| Independent variable | 自变量 |
| Infrared fingerprint | 红外指纹图谱 |
| Infrared spectroscopy | 红外光谱法 |
| In-process control | 过程控制 |
| Instrumental analysis | 仪器分析 |
| Inter quartile range | 四分位距 |
| Ionization suppression effects | 离子化抑制效应 |
| Isotope ion | 同位素峰 |
| K | |
| Kaiser's rule | Kaiser规则 |
| Kernel function | 核函数 |
| K-fold cross validation | k 重交叉验证 |
| K-means clustering | k -均值聚类 |
| K -nearest neighbour | k 最近邻法 |
| Kohonen network | Kohonen网络 |
| L | |
| Leverage | 杠杆值 |
| Leave-one-out cross validation | 留一法交叉验证 |
| Linear discriminant analysis | 线性判别分析 |
| Linear learning machine | 线性学习机 |
| Liquid chromatography | 液相色谱法 |
| Liquid chromatography hyphenated mass spectrometry | 液质联用 |
| Loading matrix | 载荷矩阵 |
| Low pass filter | 低通滤波器 |
| Luminance | 亮度 |
| M | |
| Mahalanobis distance | 马氏距离 |
| Mass (contour) map | 质谱等高线图 |
| Mass accuracy | 质量精确度 |
| Mass background subtraction | 质谱去背景 |
| Mass chromatogram | 质量色谱 |
| Mass data cache | 质谱数据缓存 |
| Mass deconvolution | 质谱解卷积 |
| Mass discrimination effect | 质量歧视效应 |
| Mass fingerprint | 质谱指纹图谱 |
| Mass ion tolerance | 离子峰容差 |
| Massive data visualization | 大规模数据可视化 |
| Median | 中位数 |
| Median baseline filter | 中值基线滤波 |
| Metabonomics | 代谢组学 |
| Min-Max coefficient | 最大最小系数 |
| Model overfitting | 模型过拟合 |
| Model quality evaluation | 模型质量评价 |
| Molecular feature alignment | 分子特征匹配 |
| Monte-Carlo random sampling | 蒙特卡洛随机采样 |
| Multi-collinearity | 多重共线性 |
| Multilayer perceptrons | 多层感知机 |
| Multiple correlation coefficient | 复相关系数 |
| Multiple discriminant analysis | 多元判别分析 |
| Multiple linear regression | 多元线性回归 |
| Multiple scatter correction | 多元散射校正 |
| Multivariate analysis | 多元统计分析 |
| Multivariate analysis of variance | 多元方差分析 |
| Multivariate calibration | 多元校正 |
| Multivariate resolution | 多元分辨 |
| N | |
| Negative correlation | 负相关 |
| Neuron | 神经元 |
| Nominal scale | 标称标度 |
| Non-linear editing system | 非线性编辑系统 |
| Non-linear mapping | 非线性映射 |
| Non-linear PCA | 非线性主成分分析 |
| Non-linear regression | 非线性回归 |
| Nonparametric method | 非参数方法 |
| Non-target analysis | 非目标分析 |
| Normalization | 归一化 |
| Nuclear magnetic resonance spectroscopy | 核磁共振波谱法 |
| O | |
| Optimization theory | 最优化理论 |
| Ordinal scale | 顺序标度 |
| Orthogonal two-dimensional chromatography | 正交二维色谱 |
| Outlier | 离群值 |
| Overlap ratio | 重叠率系数 |
| P | |
| Partial least squares regression | 偏最小二乘回归 |
| Partial least squares discriminant analysis | 偏最小二乘判别分析 |
| Pattern recognition | 模式识别 |
| Pearson product-moment correction coefficient | 皮尔逊积差相关系数 |
| Penalty factor | 惩罚因子 |
| Percentile | 百分位数 |
| Phylogenetic tree | 种系发生树 |
| Planar chromatography | 平面色谱法 |
| Polyacrylamide gel electrophoresis | 凝胶电泳法 |
| Polynomial regression | 多项式回归 |
| Positive correlation | 正相关 |
| Prediction error sum of squares | 预测残差平方和 |
| Principal component analysis | 主成分分析 |
| Profile mass spectrum | 轮廓质谱图 |
| Q | |
| Quadratic programming | 二次规划 |
| Quadrupole/time-of-flight | 四级杆/飞行时间 |
| Qualitative identification | 定性鉴别 |
| Quantitative determination | 含量测定 |
| Quartiles | 四分位数 |
| Quasi-molecular ion | 准分子离子峰 |
| R | |
| Raman spectroscopy | 拉曼光谱法 |
| Regression equation | 回归方程 |
| Regression forecasting | 回归预测 |
| Representative sample | 代表性样品 |
| Residual analysis | 残差分析 |
| Resolution | 分离度 |
| Retention time alignment | 保留时间校正 |
| Retention time locking | 保留时间锁定 |
| S | |
| Savitzky-Golay filter | Savitzky-Golay滤波 |
| Scaling | 标度化 |
| Score matrix | 得分矩阵 |
| Selected-ion monitoring | 选择离子监控 |
| Self-organizing map neural network | 自组织映射人工神经网络 |
| Singular value decomposition | 奇异值分解 |
| Slack variable | 松弛变量 |
| Small sample learning | 小样本学习 |
| Smoothing filter | 平滑滤波 |
| Soft classification | 软分类法 |
| Soft independent modeling of class analogies | 簇类独立软模式法 |
| Soft margin | 软间隔 |
| Spectral preprocessing | 光谱预处理 |
| Standard normal variate transformation | 标准正态变量变换 |
| Standardized residual | 标准化残差 |
| Stepwise regression | 逐步回归法 |
| Supervised learning | 有监督学习 |
| Support hyper plane | 支持超平面 |
| Support vector | 支持向量 |
| Support vector machine | 支持向量机 |
| Synapse | 突触 |
| T | |
| Theoretical plate number | 理论塔板数 |
| Thin-layer chromatography | 薄层色谱法 |
| Thin-layer chromatography image scanning | 薄层色谱图像扫描 |
| Topology structure | 拓扑结构 |
| Total ion current | 总离子流色谱图 |
| Total variance | 总变异 |
| Training set | 训练集 |
| Type I error | I型错误 |
| Type II error | II型错误 |
| U | |
| Ultra-performance liquid chromatography | 超高压液相色谱法 |
| Ultra-trace analysis | 超痕量分析 |
| Unsupervised learning | 无监督学习 |
| V | |
| Validation set | 验证集 |
| Variance between groups | 组间变异 |
| Variance within groups | 组内变异 |
| Vector inner product space | 向量内积空间 |
| W | |
| Weighted voting | 加权投票 |
| Weighting | 加权值 |
| Wet lab experiments | 湿法实验 |