Method and apparatus for determining the nature of an unknown chemical substance

Apparatus for determining the nature of an unknown substance comprising, in combination:

• means for entering a peak table of the spectrum of an unknown substance into computing apparatus:
• means for adjusting said peak table to a first preselected standardized format;
• said means for adjusting said peak table including means for correcting said peak table by normalizing to preselected peaks;
• means for comparing the so standarized peak table of the unknown with a first library of chemical structural units contained in memory in said computing apparatus;
• means for making a list of the possible chemical structural units most closely corresponding to said unknown substance;
• means for readjusting said peak table to a second preselected standarized format;
• said means for readjusting said peak table including means for deleting from the peak table all peaks having a transmittance greater than a second preselected threshold;
• means for forming a file for said unknown substance including data corresponding to said readjusted peak table and to said list of possible chemical structural units;
• means for comparing the file of said unknown substance with a second library containing files of known substances contained in memory in said computing apparatus, each known substance having a file containing data corresponding to its respective peak table in said second standarized format and to its respective chemical structural unit;
• and
• means for outputting a list of known substances which most closely correspond to said unknown substance.

Apparatus for determining the nature of an unknown substance comprising, in combination:

• means for entering a peak table of the spectrum of an unknown substance into computing apparatus:
• means for adjusting said peak table to a first preselected standarized format;
• said means for adjusting said peak table including means for deleting from the peak table all of the peaks having a transmittance greater than a preselected threshold;
• means for comparing the so standarized peak table of the unknown with a first library of chemical structural units contained in memory in said computing apparatus;
• means for making a list of the possible chemical structural units most closely corresponding to said unknown substance;
• means for readjusting said peak table to a second preselected standarized format;
• said means for readjusting said peak table including means for restricting the range of wavenumbers in the peak table to a preselected range;
• means for forming a file for said unknown substance including data corresponding to said readjusted peak table and to said list of possible chemical structural units;
• means for comparing the file of said unknown substance with a second library containing files of known substances contained in memory in said computing apparatus, each known substance having a file containing data corresponding to its respective peak table in said second standardized format and to its respective chemical structural unit;
• and
• means for outputting a list of known substances which most closely correspond to said unknown substance.

Apparatus for determining the nature of an unknown substance comprising, in combination:

• means for entering a peak table of the spectrum of an unknown substance into computing apparatus:
• means for adjusting said peak table to a first preselected standarized format;
• said means for adjusting said peak table including means for correcting said table by normalizing to preselected peaks;
• means for comparing the so standarized peak table of the unknown with a first library of chemical structural units contained in memory in said computing apparatus;
• means for making a list of the possible chemical structural units most closely corresponding to said unknown substance;
• means for readjusting said peak table to a second preselected standarized format;
• said means for readjusting said peak table including means for restricting the range of wavenumbers in the peak table to a preselected range;
• means for forming a file for said unknown substance including data corresponding to said readjusted peak table and to said list of possible chemical structural units;
• means for comparing the file of said unknown substance with a second library containing files of known substances contained in memory in said computing apparatus, each known substance having a file containing data corresponding to its respective peak table in said second standarized format and to its respective chemical structural unit;
• and
• means for outputting a list of known substances which most closely correspond to said unknown substance.

Apparatus for adding data corresponding to a known substance to a library contained in computing apparatus memory comprising in combination:

• means for entering a peak table of the spectrum of a known substance into computing apparatus:
• means for adjusting said peak table to a first preselect standarized format;
• said means for adjusting said peak table including means for correcting said peak table by normalizing to preselected peaks;
• means for comparing the so standarized peak table of the known substance with a first library of chemical structural units contained in memory in said computing apparatus;
• means for making a list of the possible chemical structural units most closely corresponding to said known substance;
• means for readjusting said peak table to a second preselected standarized format;
• said means for readjusting said peak table including means for restricting the range of wavenumbers in the peak table to a preselected range;
• means for forming a file for said known substance including data corresponding to said readjusted peak table and to said list of possible chemical structural units, and
• means for entering said file in storage in the memory of said computing apparatus.

Apparatus for adding data corresponding to a known substance to a library contained in computing apparatus memory comprising in combination:

• means for entering a peak table of the spectrum of a known substance into computing apparatus:
• means for adjusting said peak table to a first preselect standardized format;
• said means for adjusting said peak table including means for deleting from the peak table all of the peaks having a transmittance greater than a preselected threshold;
• means for comparing the so standardized peak table of the known substance with a first library of chemical structural units contained in memory in said computing apparatus;
• means for making a list of the possible chemical structural units most closely corresponding to said known substance;
• means for readjusting said peak table to a second preselected standardized format;
• said means for readjusting said peak table including means for deleting from the peak table all peaks having a transmittance greater than a second preselected threshold;
• means for forming a file for said known substance including data corresponding to said readjusted peak table and to said list of possible chemical structural units, and
• means for entering said file in storage in the memory of said computing apparatus.

A method for determining the nature of an unknown substance comprising, in combination, the steps of:

• entering a peak table of the spectrum of an unknown substance into computing apparatus:
• adjusting said peak table to a first preselected standardized format;
• said step of adjusting said peak table including a step of deleting from the peak table all of the peaks having a transmittance greater than a preselected threshold;
• comparing the so standardized peak table of the unknown with a first library of chemical structural units contained in memory in said computing apparatus;
• making a list of the possible chemical structural units most closely corresponding to said unknown substance:
• readjusting said peak table to a second preselected standardized format;
• said step of readjusting said peak table including a step of deleting from the peak table all peaks having a transmittance greater than a second preselected threshold;
• forming a file for said unknown substance including data corresponding to said readjusted peak table and to said list of possible chemical structural units;
• comparing the file of said unknown substance with a second library containing files of known substances contained in memory in said computing apparatus, each known substance having a file containing data corresponding to its respective peak table in said second standardized format and to its respective chemical structural unit;
• and
• outputting a list of known substances which most closely correspond to said unknown substance.