Abstract: A method for determining an isotopic profile for a molecule is provided. The isotopic profile is indicative of an isotopic content for the molecule. The method comprises mass selecting ions of the molecule in a mass window, the mass window excluding a mass for a monoisotopic molecular ion and including a mass for at least one isotopic variant of the monoisotopic molecular ion. The method comprises fragmenting the mass selected ions into fragment ions, performing mass analysis on one or more of the fragment ions to produce a mass spectrum, and determining the isotopic profile for the molecule, the isotopic profile comprising at least one data value. Each data value is calculated for a fragment ion as a function of intensities of multiple peaks in the mass spectrum. A computer program is provided. A mass spectrometry system is provided. A method for identifying a sample is provided.

Abstract: A method for determining an isotopic profile for a molecule is provided. The isotopic profile is indicative of an isotopic content for the molecule. The method comprises mass selecting ions of the molecule in a mass window, the mass window excluding a mass for a monoisotopic molecular ion and including a mass for at least one isotopic variant of the monoisotopic molecular ion. The method comprises fragmenting the mass selected ions into fragment ions, performing mass analysis on one or more of the fragment ions to produce a mass spectrum, and determining the isotopic profile for the molecule, the isotopic profile comprising at least one data value. Each data value is calculated for a fragment ion as a function of intensities of multiple peaks in the mass spectrum. A computer program is provided. A mass spectrometry system is provided. A method for identifying a sample is provided.

Abstract: A mass spectrometer including an entrance slit, an energy filter, a momentum filter and a detector array, the entrance slit, energy filter and momentum filter being configured to provide molecular analyte ions to the detector array at a mass resolution of about 20,000 or greater. A method for determining the isotopic composition of an analyte in a sample includes converting the analyte to molecular analyte ions, separating the molecular analyte ions using an entrance slit, separating the molecular analyte ions according to their energy levels, separating the molecular analyte ions according to their momenta, detecting two or more of the molecular analyte ions at a mass resolution of about 20,000 or greater to produce molecular analyte ion data; and analyzing the molecular analyte data to determine the isotopic composition of at least a portion of the analyte.

Abstract: A first mass spectrometer includes a first introduction device configured to select between a reference material and a first portion of an analyte and introduce the selected one of the reference material or the first portion of the analyte to an ion source, the first mass spectrometer being configured to provide third molecular analyte ions to a detector at a first mass resolution of about 30,000 or greater. A system includes the first mass spectrometer and a second mass spectrometer. A method for determining the isotopic composition of an analyte in a sample includes converting a first portion of the analyte to first molecular analyte ions, filtering out second molecular analyte ions, filtering out third molecular analyte ions, detecting two or more of the third molecular analyte ions at a mass resolution of about 30,000 or greater to determine the isotopic composition of at least a portion of the analyte.

Abstract: Systems and methods for generating testable and quantifiable mass spectra predictions are disclosed. Generally, chemical compounds possess minute amounts of isotopes at locations within the molecule. These isotopes can affect chemical reaction kinetics and can be used to identify sources and/or information about the formation of a particular compound. Systems and methods herein obtain a chemical reaction network and chemical species and imposes constraints on the network based on chemical and reaction constants. A mass spectra is then calculated based on the reaction network, chemical species and chemical and reaction constants. A visualized mass spectra is then produced.

Abstract: A first mass spectrometer includes a first introduction device configured to select between a reference material and a first portion of an analyte and introduce the selected one of the reference material or the first portion of the analyte to an ion source, the first mass spectrometer being configured to provide third molecular analyte ions to a detector at a first mass resolution of about 30,000 or greater. A system includes the first mass spectrometer and a second mass spectrometer. A method for determining the isotopic composition of an analyte in a sample includes converting a first portion of the analyte to first molecular analyte ions, filtering out second molecular analyte ions, filtering out third molecular analyte ions, detecting two or more of the third molecular analyte ions at a mass resolution of about 30,000 or greater to determine the isotopic composition of at least a portion of the analyte.

Abstract: A first mass spectrometer includes a first introduction device configured to select between a reference material and a first portion of an analyte and introduce the selected one of the reference material or the first portion of the analyte to an ion source, the first mass spectrometer being configured to provide third molecular analyte ions to a detector at a first mass resolution of about 30,000 or greater. A system includes the first mass spectrometer and a second mass spectrometer. A method for determining the isotopic composition of an analyte in a sample includes converting a first portion of the analyte to first molecular analyte ions, filtering out second molecular analyte ions, filtering out third molecular analyte ions, detecting two or more of the third molecular analyte ions at a mass resolution of about 30,000 or greater to determine the isotopic composition of at least a portion of the analyte.

Abstract: A method and system are described that may be used for exploration, production and development of hydrocarbons. The method and system may include analyzing a sample for a geochemical signature, wherein the geochemical signature includes a multiply substituted isotopolog signature and/or a position specific isotope signature. Then, the historical temperature, type of alteration and/or extent of alteration may be determined from the signature(s) and used to develop or refine an exploration, development or production strategy.

Abstract: A method and system are provided for exploration, production and development of hydrocarbons. The method involves analyzing a sample for a geochemical signature, which includes a multiply substituted isotopologue signature and/or a position specific isotope signature. Then, historical temperatures are determined based on the signature. The historical temperature is used to define generation timing, which is used to develop or refine an exploration, development, or production strategy.

Abstract: A mass spectrometer including an entrance slit, an energy filter, a momentum filter and a detector array, the entrance slit, energy filter and momentum filter being configured to provide molecular analyte ions to the detector array at a mass resolution of about 20,000 or greater. A method for determining the isotopic composition of an analyte in a sample includes converting the analyte to molecular analyte ions, separating the molecular analyte ions using an entrance slit, separating the molecular analyte ions according to their energy levels, separating the molecular analyte ions according to their momenta, detecting two or more of the molecular analyte ions at a mass resolution of about 20,000 or greater to produce molecular analyte ion data; and analyzing the molecular analyte data to determine the isotopic composition of at least a portion of the analyte.

Abstract: A mass spectrometer including an entrance slit, an energy filter, a momentum filter and a detector array, the entrance slit, energy filter and momentum filter being configured to provide molecular analyte ions to the detector array at a mass resolution of about 20,000 or greater. A method for determining the isotopic composition of an analyte in a sample includes converting the analyte to molecular analyte ions, separating the molecular analyte ions using an entrance slit, separating the molecular analyte ions according to their energy levels, separating the molecular analyte ions according to their momenta, detecting two or more of the molecular analyte ions at a mass resolution of about 20,000 or greater to produce molecular analyte ion data; and analyzing the molecular analyte data to determine the isotopic composition of at least a portion of the analyte.

Abstract: A computer implemented system and method for determining the isotopic anatomy of molecules. The system receives a user identified molecule that is to be analyzed, makes an initial guess as to the isotopic anatomy of the molecule, and iteratively refines the initial guess based on one or more observations made by the user. When sufficient iterations have been performed, the system outputs information about the isotopic anatomy of the molecule. The information may then be stored, displayed on a monitor, analyzed for making other conclusions, and/or printed.

Abstract: A method and system are provided for exploration, production and development of hydrocarbons. The method involves analyzing a sample for a geochemical signature, which includes a multiply substituted isotopologue signature and/or a position specific isotope signature. Then, historical temperatures are determined based on the signature. The historical temperature is used to define generation timing, which is used to develop or refine an exploration, development, or production strategy.

Abstract: A method and system are described that may be used for exploration, production and development of hydrocarbons. The method and system may include analyzing a sample for a geochemical signature, wherein the geochemical signature includes a multiply substituted isotopologue signature and/or a position specific isotope signature. Then, the historical temperature, type of alteration and/or extent of alteration may be determined from the signature(s) and used to develop or refine an exploration, development or production strategy.

Abstract: A first mass spectrometer includes a first introduction device configured to select between a reference material and a first portion of an analyte and introduce the selected one of the reference material or the first portion of the analyte to an ion source, the first mass spectrometer being configured to provide third molecular analyte ions to a detector at a first mass resolution of about 30,000 or greater. A system includes the first mass spectrometer and a second mass spectrometer. A method for determining the isotopic composition of an analyte in a sample includes converting a first portion of the analyte to first molecular analyte ions, filtering out second molecular analyte ions, filtering out third molecular analyte ions, detecting two or more of the third molecular analyte ions at a mass resolution of about 30,000 or greater to determine the isotopic composition of at least a portion of the analyte.

Abstract: A computer implemented system and method for determining the isotopic anatomy of molecules. The system receives a user identified molecule that is to be analyzed, makes an initial guess as to the isotopic anatomy of the molecule, and iteratively refines the initial guess based on one or more observations made by the user. When sufficient iterations have been performed, the system outputs information about the isotopic anatomy of the molecule. The information may then be stored, displayed on a monitor, analyzed for making other conclusions, and/or printed.

Abstract: A mass spectrometer including an entrance slit, an energy filter, a momentum filter and a detector array, the entrance slit, energy filter and momentum filter being configured to provide molecular analyte ions to the detector array at a mass resolution of about 20,000 or greater. A method for determining the isotopic composition of an analyte in a sample includes converting the analyte to molecular analyte ions, separating the molecular analyte ions using an entrance slit, separating the molecular analyte ions according to their energy levels, separating the molecular analyte ions according to their momenta, detecting two or more of the molecular analyte ions at a mass resolution of about 20,000 or greater to produce molecular analyte ion data; and analyzing the molecular analyte data to determine the isotopic composition of at least a portion of the analyte.