Abstract: A system comprises an electrostatic trapping mass analyzer and an information processor configured to receive a transient signal from the electrostatic trapping mass analyzer at a maximum resolution, the information processor comprising instructions operable to: partition the transient signal into segments and, while a quality metric is either less than a pre-determined minimum threshold or greater than a pre-determined maximum threshold value, to perform the steps of: (i) defining a test transient as being equal to either a first one of the segments or a previously defined transient with an appended signal segment; (ii) generating a spectrum of component frequencies by calculating a mathematical transform of the test transient; and (iii) determining the quality metric from the spectrum of component frequencies; and set an instrumental resolution to be employed for subsequent mass spectral data acquisitions in accordance with a length of the most-recently-defined test transient.

Abstract: A system comprises an electrostatic trapping mass analyzer and an information processor configured to receive a transient signal from the electrostatic trapping mass analyzer at a maximum resolution, the information processor comprising instructions operable to: partition the transient signal into segments and, while a quality metric is either less than a pre-determined minimum threshold or greater than a pre-determined maximum threshold value, to perform the steps of: (i) defining a test transient as being equal to either a first one of the segments or a previously defined transient with an appended signal segment; (ii) generating a spectrum of component frequencies by calculating a mathematical transform of the test transient; and (iii) determining the quality metric from the spectrum of component frequencies; and set an instrumental resolution to be employed for subsequent mass spectral data acquisitions in accordance with a length of the most-recently-defined test transient.

Abstract: A method of operating an electrostatic trapping mass analyzer, comprises: (a) operating the electrostatic trapping mass analyzer at a maximum resolution so as to acquire a transient signal; (b) partitioning the transient signal into signal segments; (c) while a quality metric is either less than a pre-determined minimum threshold or greater than a pre-determined maximum threshold value, performing the steps of: (i) defining a test transient as being equal to either a first one of the segments or a previously defined transient with an appended signal segment; (ii) calculating a mathematical transform of the test transient and thereby generating a spectrum of component frequencies; and (iii) determining the quality metric from the spectrum of component frequencies; and (d) setting an instrumental resolution to be employed for subsequent mass spectral data acquisitions in accordance with a length of the most-recently-defined test transient.

Abstract: A method of operating an electrostatic trapping mass analyzer, comprises: (a) operating the electrostatic trapping mass analyzer at a maximum resolution so as to acquire a transient signal; (b) partitioning the transient signal into signal segments; (c) while a quality metric is either less than a pre-determined minimum threshold or greater than a pre-determined maximum threshold value, performing the steps of: (i) defining a test transient as being equal to either a first one of the segments or a previously defined transient with an appended signal segment; (ii) calculating a mathematical transform of the test transient and thereby generating a spectrum of component frequencies; and (iii) determining the quality metric from the spectrum of component frequencies; and (d) setting an instrumental resolution to be employed for subsequent mass spectral data acquisitions in accordance with a length of the most-recently-defined test transient.

Abstract: A method for tandem mass spectrometry of a plurality of eluting compounds comprises: (a) performing, during a time period, the steps of: ionizing the plurality of eluting compounds to generate a plurality of precursor ion species; introducing the plurality of precursor ions into a fragmentation cell operated at constant fragmentation energy so as to generate a plurality of product-ion species from at least a portion of the precursor ion species; and generating a mass spectrum of the plurality of product-ion species; and (b) recognizing matches between certain of the product ion species generated during the time period based on correlations between elution profiles of the product ion species.

Abstract: Methods, systems, and computer program products for generating theoretical mass spectral fragmentation patterns of a chemical structure is provided. The method includes obtaining a description of a chemical structure and generating, from the description, a list of chemical structure information. A binary tree data structure is used to organize the list of chemical structure information. The binary tree data structure may be fragmented by determining, based on a set of predetermined rules, a fragmentation point between two nodes in the binary tree data structure thereby dividing the binary tree data structure into a fragment and a complement. The molecular formula and molecular weight of each fragment is determined. The binary tree data structure is traversed and appropriate fragmentation rules are applied to produce a plurality of theoretical molecular fragments.

Abstract: Methods, systems, and computer program products for generating theoretical mass spectral fragmentation patterns of a chemical structure is provided. The method includes obtaining a description of a chemical structure and generating, from the description, a list of chemical structure information. A binary tree data structure is used to organize the list of chemical structure information. The binary tree data structure may be fragmented by determining, based on a set of predetermined rules, a fragmentation point between two nodes in the binary tree data structure thereby dividing the binary tree data structure into a fragment and a complement. The molecular formula and molecular weight of each fragment is determined. The binary tree data structure is traversed and appropriate fragmentation rules are applied to produce a plurality of theoretical molecular fragments.

Abstract: Methods, systems, and computer program products for generating theoretical mass spectral fragmentation patterns of a chemical structure is provided. The method includes obtaining a description of a chemical structure and generating, from the description, a list of chemical structure information. A binary tree data structure is used to organize the list of chemical structure information. The binary tree data structure may be fragmented by determining, based on a set of predetermined rules, a fragmentation point between two nodes in the binary tree data structure thereby dividing the binary tree data structure into a fragment and a complement. The molecular formula and molecular weight of each fragment is determined. The binary tree data structure is traversed and appropriate fragmentation rules are applied to produce a plurality of theoretical molecular fragments.

Abstract: A method and apparatus are provided for identifying peaks in spectral data. A method in accordance with some embodiments includes sorting the spectral data by spectral parameter values; detecting peaks in the data; integrating peak areas; identifying any coeluting peaks, and combining coeluting peak areas determined to be associated with the same compound; and generating a list of detected peaks and their corresponding areas, including any combined coeluting peak areas.

Abstract: A method and apparatus are provided for identifying peaks in spectral data. A method in accordance with some embodiments includes sorting the spectral data by spectral parameter values; detecting peaks in the data; integrating peak areas; identifying any coeluting peaks, and combining coeluting peak areas determined to be associated with the same compound; and generating a list of detected peaks and their corresponding areas, including any combined coeluting peak areas.

Abstract: A method of detecting peptide fragments of protein(s) that are differentially present in biological samples. The identity of the peptides may be determined and correlated with the protein(s) that are differentially present in the samples.

Abstract: An improved head is provided for an apparatus which places a stopper in the opening of a filled container. The head has a sleeve which includes an inflatable bladder for receiving the end of the filled container and for temporarily sealing the periphery of the container around the opening. A housing is disposed over the sleeve. The housing has a top surface and defines an access passage which communicates between the top surface and the inside of the sleeve. The stopper is subsequently inserted into the container through the access passage. The housing defines a chamber around the access passage, and the chamber communicates with the access passage. A conduit projects from the housing top surface in communication with the chamber, and vacuum can be drawn through the conduit.

Abstract: An apparatus and its method of use are described for the preparation of samples for organic material analysis, especially for gas chromatographic analysis. The samples in question are samples of organic materials (usually in trace quantities) which have originally been dissolved in water. In the process and apparatus of the present invention each sample is initially transferred to an adsorbent material from which it is in turn transferred to an organic solvent (which may be subsequently dried) and collected and from which the chromatographic analysis sample can later be withdrawn.