Spectral axis transform for reference library searching

Reference libraries of composite spectra are generated that consolidate, into a single searchable data set, multiple independent spectra taken of a known chemical compound under multiple conditions, generally on a single instrument. The reference libraries may be used, for example, to increase the analytical power of mass spectrometers such as API-CID mass spectrometers, the multiple conditions being different CID voltages. The multiple independent spectra are converted into a composite spectrum by performing a number of steps. First, units on the x-axis of at least one, and generally all but one, of the independent spectra are renumbered [302] so that the numerical range of the x-axes of the spectra do not perfectly overlap. Second, the x-axes of the independent spectra are aligned on a composite x-axis [303]. Multiple independent spectra taken of an unknown chemical compound under the same conditions are then converted into a composite spectrum in the same manner, and the composite spectrum ...

Spectral axis transform

Dynamic library searching

Dynamic library searching

Systems and methods for mass spectrometry dynamic library searching are provided for use with mass spectrometer spectra. A composite spectrum is created from multiple spectra. The multiple spectra are collected at varying collision energies from a mass spectrometer. Dynamic searching algorithms are utilized for assigning a degree of importance to ions depending upon the identity of the ions, and for assigning a degree of importance to the ion ratios. A search is performed against a library of composite spectra that includes data for adduct, dimer, and oligomer ions. The systems and methods determine a match quality value that takes into account any or all ions in the spectrum along with the ions' ratios and degrees of importance.

System and methods for mass spectrometry analysis and dynamic library searching

Systems and methods for mass spectrometry dynamic library searching are provided for use with mass spectrometer spectra. A composite spectrum (306) is created from multiple spectra. The multiple spectra are collected at varying collision energies from a mass spectrometer. Dynamic searching algorithms are utilized for assigning a degree of importance to ions depending upon the identity of the ions, and for assigning a degree of importance to the ion ratios. A search is performed against a library of composite spectra (304) that includes data for adduct, dimer, and oligomer ions. The systems and methods determine a match quality value that takes into account any or all ions in the spectrum along with the ions' ratios (302) and degrees of importance.

Spectral axis transform

The invention relates to reference libraries of composite spectra that consolidate, into a single searchable data set, multiple independent spectra taken of a chemical compound under multiple conditions, generally on a single instrument. The reference libraries may be used, for example, to increase the analytical power of mass spectrometers such as API-CID mass spectrometers. The multiple independent spectra are converted into a composite spectrum by performing a number of steps. First, units on the x-axis of at least one, and generally all but one, of the independent spectra are renumbered so that the numerical range of the x-axes of the spectra do not perfectly overlap. Second, the x-axes of the independent spectra are aligned on a composite x-axis. Methods and programs for making and using the reference libraries and devices containing the reference libraries are also disclosed.