Abstract: Techniques for real-time or substantially real-time peak detection are described. In one embodiment, for example, logic coupled to memory may be configured to receive data from at least one analytical instrument and perform processing or analysis on the received data. Moreover, the logic may be configured to determine, via one or more GPUs or CPUs (or both), one or more peaks based on the processing or the analysis of the received data and generate peak detection data based on the detected one or more peaks in real-time or substantially real-time. Other embodiments are described.

Abstract: A method of mass spectrometry is disclosed comprising mass analysing an eluent from a chromatography device and obtaining parent ion data sets and corresponding product ion data sets, and determining whether, in a first product ion data set, one or more product ions are present that are related to one or more parent ions in a corresponding first parent ion data set, based on the mass or mass to charge ratio and/or intensity of the one or more product ions and the one or more parent ions. If it is determined that the one or more product ions are present, the method further comprises removing the one or more product ions from one or more second product ion data sets to produce one or more second modified product ion data sets and/or removing ions other than the one or more product ions from the first product ion data set to produce a first modified product ion data set.

Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.

Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.

Abstract: Techniques for real-time or substantially real-time peak detection are described. In one embodiment, for example, logic coupled to memory may be configured to receive data from at least one analytical instrument and perform processing or analysis on the received data. Moreover, the logic may be configured to determine, via one or more GPUs or CPUs (or both), one or more peaks based on the processing or the analysis of the received data and generate peak detection data based on the detected one or more peaks in real-time or substantially real-time. Other embodiments are described.

Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.

Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.

Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.

Abstract: A method of ionizing a sample includes providing an aqueous liquid and directing a jet comprising carbon dioxide to interact with the provided aqueous liquid. One or both of the aqueous liquid and the jet comprise the sample. At least a portion of the sample is ionized due to the interaction.

Abstract: A system uses a wearable electronic device to monitoring behavior of an operator of a vehicle. The wearable device is worn on the head of the operator of the vehicle and includes one or more motion sensors. A processor of the wearable device or of a proximate portable electronic device receives data from the one or more motion sensors and detects a pattern of motion based on the data. The system then may determine a physiological state or physical behavior of the driver based on the detected patterns or motion. Detected physiological states may include head bobs associated with sleepiness. Detected physical behaviors may include dangerous behaviors such as phone usage, prolonged gazes, sudden lane changes, or hard braking or steering.

Abstract: A system uses a wearable electronic device to monitoring behavior of an operator of a vehicle. The wearable device is worn on the head of the operator of the vehicle and includes one or more motion sensors. A processor of the wearable device or of a proximate portable electronic device receives data from the one or more motion sensors and detects a pattern of motion based on the data. The system then may determine a physiological state or physical behavior of the driver based on the detected patterns or motion. Detected physiological states may include head bobs associated with sleepiness. Detected physical behaviors may include dangerous behaviors such as phone usage, prolonged gazes, sudden lane changes, or hard braking or steering.

Abstract: A method of mass spectrometry is disclosed comprising mass analysing an eluent from a chromatography device and obtaining parent ion data sets and corresponding product ion data sets, and determining whether, in a first product ion data set, one or more product ions are present that are related to one or more parent ions in a corresponding first parent ion data set, based on the mass or mass to charge ratio and/or intensity of the one or more product ions and the one or more parent ions. If it is determined that the one or more product ions are present, the method further comprises removing the one or more product ions from one or more second product ion data sets to produce one or more second modified product ion data sets and/or removing ions other than the one or more product ions from the first product ion data set to produce a first modified product ion data set.

Abstract: A system uses a wearable electronic device to monitoring behavior of an operator of a vehicle. The wearable device is worn on the head of the operator of the vehicle and includes one or more motion sensors. A processor of the wearable device or of a proximate portable electronic device receives data from the one or more motion sensors and detects a pattern of motion based on the data. The system then may determine a physiological state or physical behavior of the driver based on the detected patterns or motion. Detected physiological states may include head bobs associated with sleepiness. Detected physical behaviors may include dangerous behaviors such as phone usage, prolonged gazes, sudden lane changes, or hard braking or steering.

Abstract: In complex separations, more than one entity may have the same molecular weight, to within the ability of an instrument to distinguish. Accurate mass measurements are used in light of the previously unknown regularities in retention time to determine a retention time (N pairs of values (tiB, tiBref)) (506). The retention time map allows a reference retention time to be assigned to each entity in a separation. The reference retention times, together with accurate mass measurements, can then be used to track and to compare entities (704,708) between separations.

Abstract: Embodiments of the present invention are directed to apparatus and methods for performing mass spectrometry. Data pair information is subjected to an ion audit process in which data pair information that relates to scored compounds is subtracted from the data pair information. The depleted information more readily reveals data pair information for compounds present with smaller signals.

Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.

Abstract: A method of ionizing a sample includes providing an aqueous liquid and directing a jet comprising carbon dioxide to interact with the provided aqueous liquid. One or both of the aqueous liquid and the jet comprise the sample. At least a portion of the sample is ionized due to the interaction.

Abstract: Techniques are described for matching a precursor ion with one or more related product ions. Input data sets are obtained from a plurality of injections. Each of the input data sets includes a same precursor ion and one or more product ions. The input data sets are normalized in accordance with a single retention time for the precursor ion. For each input data set, it is determined which product ions are within a predetermined retention time window with respect to the single retention time for the precursor ion. If a product ion is within the predetermined retention time window in at least one of the input data sets, it is determined that the product ion is related to the precursor ion. An apparatus for analyzing a sample includes a chromatography module, a mass-spectrometry module, and a control unit.

Abstract: Techniques are described for sample analysis. Thermal desorption of components of the sample occurs at atmospheric pressure at a plurality of times by applying one of a plurality of temperatures included in a temperature gradient at each of the times to a surface of the sample. Desorption of each component occurs at a different temperature thereby allowing differentiation of the components based on one of the times corresponding to the temperature at which desorption occurs for the component. Ions are generated from the thermally desorbed components. Mass spectra generated from the ions are analyzed to determine mass spectral features about the components. Analyzing includes associating one of the ions with a component if the one ion has an ion intensity apex or peak that is detected in the mass spectra and occurs at a time corresponding to a one of the temperatures at which thermal desorption occurs for the component.

Abstract: An apparatus and a method of chemical analysis entail acquiring a chromatogram, median filtering the chromatogram to produce a model baseline, smoothing the model baseline to reduce noise, and subtracting the smoothed model baseline from the acquired chromatogram to produce a modified chromatogram having a substantially flat baseline.