The embodiments of the invention disclose a spectral data analysis method and a spectral data analysis apparatus. The spectral data analysis method comprises: establishing a sample database, screeningthe neighboring spectral groups of a to-be-detected sample, carrying out dimension reduction on the neighboring spectral groups through cumulative contributing rate of principal component, determining target neighboring spectral groups according a Mahalanobis distance ratio, predicting the to-be-detected sample by selecting the target neighboring spectral group with the smallest relative prediction error as a training set sample, determining whether the representativeness of the sample database is sufficient, and adding the to-be-detected sample to the sample database if the representativeness of the sample database is insufficient. According to the present invention, the sample database is established by using the molecular spectroscopy technology, the optimal target neighboring spectralgroup is automatically selected from the sample database according to the spectral characteristics of the to-be-detected sample, the physical and chemical data of the to-be-detected sample is furtherpredicted, and the representativeness of the sample database is further determined, such that the automation of the spectral data analysis process and database update is achieved, the prediction accuracy is improved, the complicated work of manual establishing and model maintaining is eliminated, and the molecular spectroscopy technology is easily promoted and applied.