公开(公告)号：US4365303A

公开(公告)日：1982-12-21

申请号：US119237

申请日：1980-02-07

申请人： Robert W. Hannah ,  John P. Coates ,  Abraham Savitzky ,  Michael A. Ford ,  Harry V. Carter

发明人： Robert W. Hannah ,  John P. Coates ,  Abraham Savitzky ,  Michael A. Ford ,  Harry V. Carter

IPC分类号： G01N23/00 ,  G01J3/28 ,  G01N21/25 ,  G06F17/00 ,  G06F15/20 ,  G01N21/22

CPC分类号： G01J3/28 ,  G06F19/703

摘要： Disclosed herein is method and apparatus for determining the nature of an unknown substance, which includes apparatus for entering a peak table of the spectrum of an unknown substance into computing apparatus, apparatus for adjusting the peak table to a first preselected standardized format, computing apparatus for comparing the so standardized peak table of the unknown with a first library of chemical structural units contained in memory in the computing apparatus, apparatus for making a list of the possible chemical structural units most closely corresponding to the unknown substance, apparatus for readjusting the peak table to a second preselected standardized format, apparatus for forming a file for the unknown substance including data corresponding to the readjusted peak table and to the list of possible chemical structural units, computing apparatus for comparing the file of the unknown substance with a second library containing files of known substances contained in memory in the computing apparatus, each known substance having a file containing data corresponding to its respective peak table in the second standardized format and to its respective chemical structural unit, and apparatus for outputting a list of known substances which most closely correspond to the unknown substance. In a form of the invention, apparatus is provided for adding data corresponding to a known substance to the second library contained in memory in the computing apparatus.

摘要翻译： 本文公开了用于确定未知物质性质的方法和装置，其包括用于将未知物质的谱的峰值表输入计算装置的装置，用于将峰值表调整为第一预选标准格式的装置，用于 将未知的标准化峰值表与计算装置中的存储器中包含的第一化学结构单元库进行比较，用于制作与未知物质最接近的可能化学结构单元的列表的装置，用于重新调整峰表的装置 到第二预选标准格式，用于形成用于未知物质的文件的装置，包括对应于重新调整的峰值表的数据和可能的化学结构单元的列表，用于将未知物质的文件与包含文件的第二库进行比较的计算装置 的记忆中所含的已知物质 e计算装置，每个已知物质具有包含对应于其相应于第二标准化格式的峰值表的数据的文件及其各自的化学结构单元，以及用于输出与未知物质最接近的已知物质的列表的装置。 以本发明的形式，提供了用于将对应于已知物质的数据添加到计算装置中的存储器中包含的第二库的装置。