Automated analysis of complex matrices using mass spectrometer

A system useful for the automated analysis of compounds using a mass spectrometer, the system comprising:

• a the mass spectrometer adapted to receive ions from ion source,
• a controller adapted to receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• to use the identifier to automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, to automatically determine a set of command signals for use by a mass spectrometer in analyzing at least a portion of the compound;
• and to provide output signals representing the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing at least a portion of the compound.

A computer usable medium having computer readable code embodied therein for causing a controller for a mass analysis system to:

• receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• using the identifier, automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determine a set of command signals for use by a mass spectrometer in analyzing at least a portion of the compound;
• and
• provide the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing at least a portion of the compound.

A method of controlling a mass spectrometer in a Multiple Reaction Monitoring (MRM) analysis of a compound, the method performed by a programmed controller of an automated mass analyzer and comprising:

• receiving from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• receiving at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• using the identifier, automatically accessing data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determining a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• providing the command signal set to the mass spectrometer, in order to configure the mass spectrometer to analyze the portion of the compound by applying one or more voltages to the mass spectrometer such that, at each of a plurality of time points during the MRM analysis, the mass spectrometer is configured to monitor for precursor ions and respective product ions associated with at least one of the plurality of substances when the time point is within the respective time range tolerance identified for the at least one of the plurality of substances.

A system for the automated MRM analysis of compounds, the system comprising:

• a mass spectrometer adapted to receive ions from an ion source,
• a controller adapted to:
• receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• receive at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• use the identifier to automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determine a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• provide output signals representing the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing the portion of the compound such that, at each of a plurality of time points during the MRM analysis, the mass spectrometer is configured to monitor for precursor ions and respective product ions associated with at least one of the plurality of substances when the time point is within the respective time range tolerance identified for the at least one of the plurality of substances.

A method of controlling a mass spectrometer in a Multiple Reaction Monitoring (MRM) analysis of a compound, the method performed by a programmed controller of an automated mass analyzer and comprising:

• receiving from an input source signals representing an identifier identifying the compound comprising a plurality of substances;
• receiving at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• using the identifier, automatically accessing data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determining a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• providing the command signal set to the mass spectrometer, in order to configure the mass spectrometer to analyze the portion of the compound by applying one or more voltages to the mass spectrometer such that for each of a plurality of scan cycles during the MRM analysis, the mass spectrometer is configured to monitor for precursor ions and respective product ions associated with one or more selected substances of the plurality of substances when the scan cycle occurs within the respective time range tolerance identified for the one or more selected substances.

A system for the automated MRM analysis of compounds, the system comprising:

• a mass spectrometer adapted to receive ions from an ion source,
• a controller adapted to:
• receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• receive at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• use the identifier to automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determine a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• provide output signals representing the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing the portion of the compound such that for each of a plurality of scan cycles during the MRM analysis, the mass spectrometer is configured to monitor for precursor ions and respective product ions associated with one or more selected substances of the plurality of substances when the scan cycle occurs within the respective time range tolerance identified for the one or more selected substances.

A method of controlling a mass spectrometer in a Multiple Reaction Monitoring (MRM) analysis of a compound, the method performed by a programmed controller of an automated mass analyzer and comprising:

• receiving from an input source signals representing an identifier identifying the compound comprising a plurality of substances;
• receiving at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• using the identifier, automatically accessing data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determining a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• providing the command signal set to the mass spectrometer, in order to configure the mass spectrometer to analyze the portion of the compound for a plurality of scan cycles by adjusting one or more voltages applied to the mass spectrometer, wherein the command signal set is configured to adjust which individual selective scans are performed in each scan cycle based on the at least one designation identifying the specified time and the time range tolerance in which each substance would be expected to be received from the LC column.

A system for the automated MRM analysis of compounds, the system comprising:

• a mass spectrometer adapted to receive ions from an ion source,
• a controller adapted to:
• receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• receive at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• use the identifier to automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determine a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• provide output signals representing the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing the portion of the compound for a plurality of scan cycles, wherein the command signal set is configured to adjust which individual selective scans are performed in each scan cycle based on the at least one designation identifying the specified time and the time range tolerance in which each substance would be expected to be received from the LC column.

A method of controlling a mass spectrometer in a Multiple Reaction Monitoring (MRM) analysis of a compound, the method performed by a programmed controller of an automated mass analyzer and comprising:

• receiving from an input source signals representing an identifier identifying the compound comprising a plurality of substances;
• receiving at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• using the identifier, automatically accessing data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determining a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• providing the command signal set to the mass spectrometer, in order to configure the mass spectrometer to analyze the portion of the compound for a plurality of scan cycles by applying one or more voltages to the mass spectrometer, wherein a duty cycle of each scan cycle is based on the at least one designation identifying the specified time and the time range tolerance in which each of the plurality of substances would be expected to be received from the LC column.

A system for the automated MRM analysis of compounds, the system comprising:

• a mass spectrometer adapted to receive ions from an ion source,
• a controller adapted to:
• receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• receive at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• use the identifier to automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determine a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• provide output signals representing the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing the portion of the compound for a plurality of scan cycles, wherein the command signal set is configured to adjust a duty cycle of each scan cycle based on the at least one designation identifying the specified time and the time range tolerance in which each of the plurality of substances would be expected to be received from the LC column.

A method of controlling a mass spectrometer in a Multiple Reaction Monitoring (MRM) analysis of a compound, the method performed by a programmed controller of an automated mass analyzer and comprising:

• receiving from an input source signals representing an identifier identifying the compound comprising a plurality of substances;
• receiving at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• using the identifier, automatically accessing data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determining an optimal duty cycle for each of the plurality of substances based on the at least one designation and a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• providing the command signal set to the mass spectrometer, in order to configure the mass spectrometer to analyze the portion of the compound based on the optimal duty cycles by adjusting one or more voltages applied to the mass spectrometer.

A system for the automated MRM analysis of compounds, the system comprising:

• a mass spectrometer adapted to receive ions from an ion source,
• a controller adapted to:
• receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• receive at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each of the plurality of substances would be expected to be received from a LC column associated with the mass spectrometer;
• use the identifier to automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determine an optimal duty cycle for each of the plurality of substances based on the at least one designation and a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• provide output signals representing the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing the portion of the compound based on the optimal duty cycles.

A method of controlling a mass spectrometer in a Multiple Reaction Monitoring (MRM) analysis of a compound, the method performed by a programmed controller of an automated mass analyzer and comprising:

• receiving from an input source signals representing an identifier identifying the compound comprising a plurality of substances;
• receiving at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each substance would be expected to be received from a LC column associated with the mass spectrometer;
• using the identifier, automatically accessing data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determining a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• providing the command signal set to the mass spectrometer, in order to configure the mass spectrometer to analyze the portion of the compound for a plurality of scan cycles by applying one or more voltages to the mass spectrometer;
• and
• adjusting the command signal set applied to the mass spectrometer in at least one scan cycle of the plurality of scan cycles based on data generated by the mass spectrometer in an earlier scan cycle to at least one of:
• i) confirm one or more substances identified in the earlier scan cycle, and ii) correct for variations in elution time from the LC column.

A system for the automated MRM analysis of compounds, the system comprising:

• a mass spectrometer adapted to receive ions from an ion source,
• a controller adapted to:
• receive from an input source signals representing an identifier identifying a compound comprising a plurality of substances;
• receive at least one designation for each of the plurality of substances, wherein the at least one designation identifies a specified time and a time range tolerance in which each of the plurality of substances would be expected to be received from a LC column associated with the mass spectrometer;
• use the identifier to automatically access data comprising analysis parameters associated with the identifier and, using the accessed data, automatically determine a set of command signals for use by the mass spectrometer in analyzing at least a portion of the compound;
• and
• provide output signals representing the command signal set to the mass spectrometer, for use by the mass spectrometer in analyzing the portion of the compound for a plurality of scan cycles, wherein the command signal set is adjusted in at least one scan cycle of the plurality of scan cycles based on data generated by the mass spectrometer in an earlier scan cycle to at least one of:
• i) confirm one or more substances identified in the earlier scan cycle, and ii) correct for variations in elution time from the LC column.