Abstract: A method for automatically verifying the existence of a target compound comprises generating a total ion chromatogram. The total ion chromatogram comprises a plurality of peaks, each peak representing one or more compounds in a sample matrix, each peak comprising at least two compounds. The method also comprises deconvoluting each peak to isolate each target compound present in the peak, and automatically verifying the identity of each target compound against a target compound library.

Abstract: 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.

Abstract: A method for automatically verifying the existence of a target compound comprises generating a total ion chromatogram. The total ion chromatogram comprises a plurality of peaks, each peak representing one or more compounds in a sample matrix, each peak comprising at least two compounds. The method also comprises deconvoluting each peak to isolate each target compound present in the peak, and automatically verifying the identity of each target compound against a target compound library.

Abstract: 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.

Abstract: 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.

Abstract: 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.

Abstract: Disclosed is a method of identifying an anomalous sample in a group of complex samples. The method provides vapor phase molecules from each complex sample to a mass sensor to derive a mass spectrum representative of each of the complex samples. Further, the method provides all of the mass spectra to a computer in a data matrix. The method performs exploratory data analysis on the data matrix using at least one set of principal components and performs a classification analysis of such matrix using a soft independent modeling of class analogy technique to select masses exhibiting high discrimination power. The method performs a mass correlation analysis with the selected masses to determine at least three correlated masses. A comparison of the three correlated masses is made to a library of mass spectra to identify at least one candidate that is potentially indicative of the anomalous sample. A review is made of the one or more candidates to identified the anomalous sample.

Abstract: The present invention is a new composition of matter, which is a population of multiply charged ions, formed by dispersing a solution containing an analyte into a bath gas as highly charged droplets. The analyte is generally a compound of high molecular weight and is of biochemical interest. Additionally, the invention is a method for calculating the molecular weight of the analyte from the measured mass values of the highly charged ions.

Abstract: This invention describes the production of mass spectra which contain a multiplicity of peaks. The component ions of these peaks, which are multiply charged, are formed by dispersing a solution containing an analyte into a bath gas as highly charged droplets. The analyte is generally a compound of high molecular weight and is of biochemical interest. The invention also describes methods for calculating the molecular weight of the analyte from the measured mass values of the highly charged ions.

Abstract: A production of mass spectra which contain a multiplicity of peaks. The component ions of these peaks, which are multiply charged, are formed by dispersing a solution containing an analyte into a bath gas as highly charged droplets. The analyte is generally a compound of high molecular weight and is of biochemical interest. The methods calculate the molecular weight of the analyte from the measured mass values of the highly charged ions.

Abstract: This invention describes the production of mass spectra which contain a multiplicty of peaks. The component ions of these peaks, which are multiply charged, are formed by dispersing a solution containing an analyte into a bath gas as highly charged droplets. The analyte is generally a compound of high molecular weight and is of biochemical interest. The invention also describes methods for calculating the molecular weight of the analyte from the measured mass values of the highly charged ions.