Abstract: A system may control a mass spectrometer to acquire, during a plurality of acquisitions constituting an acquisition cycle, a set of mass spectra of product ions derived from precursor ions isolated based on a parallel isolation window successively positioned throughout a precursor mass-to-charge ratio (m/z) range. The precursor m/z range is divided into a plurality of isolation window units. The parallel isolation window includes, for each acquisition of the acquisition cycle, a set of isolation sub-windows corresponding to a distinct set of isolation window units of the precursor m/z range. At least two adjacent isolation sub-windows of the parallel isolation window are non-contiguous. Each isolation window unit of the precursor m/z range is analyzed at least twice during the acquisition cycle. A mass spectrum for the precursor m/z range may be generated based on the set of mass spectra acquired during the acquisition cycle.

Abstract: A computer-implemented method of training a machine learning model comprises: accessing an elution profile comprising a plurality of detection points representing intensity of ions derived from components eluting from a chromatography column and detected by a mass analyzer as a function of time; generating, based on the elution profile, training data comprising a plurality of training examples, a training example of the plurality of training examples comprising a set of detection points and a target next detection point, the target next detection point comprising a detection point of the plurality of detection points following the set of detection points; and training, using the training data, the machine learning model to determine a predicted next detection point, the predicted next detection point following the set of detection points.

Abstract: A system for analyzing a sample includes a source configured to generate ions from constituent components of the sample; a mobility separator configured to separate ions received from the source based on the mobility in a gas; a ion storage array configured to store ions from the mobility separator as a plurality of mobility fractions; a mass filter configured to select ions within a mass-to-charge window; a mass analyzer configured to determine the mass-to-charge ratio of the ions; and a controller. The controller is configured to identify an ion mobility fraction and a mass-to-charge window to select for a charge state or ion class; utilize the mass filter to select ions from the ion storage array within the mass-to-charge window corresponding to a charge state or ion class; and analyze the selected ions with the mass analyzer.

Abstract: Real-time search (RTS) for mass spectrometry is described. In one aspect, a mass spectrometer can identify a candidate peptide for a product ion spectrum by searching a mass spectral database. While executing the search of the mass spectral database, the elapsed search time can be monitored. If the elapsed search time of the identification of the candidate peptide is completed before reaching a maximum value, then the mass spectrometer can perform further actions.

Abstract: Gas is flowed through a gas chromatography column at a first flow rate to cause a first change in pressure defining a first pressure differential. The first pressure differential and/or a first time duration for the first change in pressure is measured. At least one closed exhaust path is opened and a second flow rate through each of the at least one open exhaust paths is set. Gas is flowed through the column at a third flow rate and each of the at least one open exhaust paths at the second flow rate, causing a second change in pressure defining a second pressure differential. The second pressure differential and/or a second time duration for the second change in pressure is measured. A leak is determined based on one or more of measured first pressure differential and/or first time duration and measured second pressure differential and/or second time duration.

Abstract: A method of processing mass spectral data is provided. The mass spectral data includes a plurality of MS1 mass spectra and a plurality of MSN mass spectra each having a respective associated retention time. A group of features is detected in the plurality of MS1 mass spectra, each feature of the group having a respective mass, and the features of the group having corresponding retention times. The method includes, for each of one or more features of the group: submitting a corresponding MSN mass spectrum to a mass spectral search engine in order to obtain an identification result for that feature, and determining a candidate ion type for the feature based on a mass difference between the mass associated with the feature and an expected mass from the identification result. The method also includes identifying one or more compounds based on the group of features and the candidate ion type(s).

Abstract: A sample support for polymer-spray mass spectrometry includes a support substrate comprising a polymer. The support substrate is configured to support a sample on a surface of the support substrate. The sample support also includes a reservoir formed on the surface of the support substrate. The reservoir is configured to hold a spray solvent.

Abstract: It is proposed to improve transmission of ions along the curved path of an ion guide by changing the separation between adjacent multipole rods in the plane of curvature. As the separation increases along the length of the device, the ion confinement in the plane of curvature decreases. At the same time, the external field penetration from the electrodes outside of the main ion guide increases which can be used to create additional DC field gradients to facilitate ion confinement and motion through the ion guide.

Abstract: Disclosed herein are scientific instrument support systems, as well as related methods, computing devices, and computer-readable media. For example, in some embodiments, a support apparatus for a scientific instrument comprises first, second, and third logics. The first logic is configured to acquire a first data file via detectors of the instrument. The second logic is configured to convert the first data file into a plurality of second data files stored in an object storage. Each of the second files is named using a suitable file naming convention. The third logic is configured to process a request for a data portion of the first data file and to provide the data portion by accessing one or more of a first memory cache, a second memory cache, and the object storage to obtain a corresponding portion of a corresponding one of the second data files identified based on the file naming convention.

Abstract: A method of performing mass spectrometry includes obtaining, based on a series of mass spectra of detected ions derived from components eluting from a chromatography column, a plurality of extracted ion chromatograms (XICs), each XIC comprising a plurality of detection points representing detected intensity for a distinct selected m/z as a function of time; detecting, based on the series of mass spectra, precursor ions of each distinct selected m/z of the plurality of XICs; and determining, for each XIC based on a set of detection points of the XIC, a predicted next detection point to be obtained based on a next mass spectrum to be acquired.

Abstract: A system for collecting multiple compensation voltage fractions includes a field asymmetric-waveform ion-mobility spectrometry (FAIMS) device which receives ions generated from a sample, such as a biological sample. A mass spectrometer injection gate is configured to inject, when in an open state, ions transmitted by the FAIMS device into a mass analyzer of the mass spectrometer. A controller circuit is configured to open the injection gate and apply a dynamic compensation voltage (CV) to an electrode of the FAIMS device while the injection gate is open. The dynamic CV can have a waveform in the shape of a ramp, triangle, wavelet, sinusoid, or another shape. The dynamic CV includes CVs associated with multiple adjacent CV fractions, and the FAIMS device is configured to transmit the multiple adjacent CV fractions into the mass analyzer via the open injection gate to be scanned together by the mass analyzer in a single experiment.

Abstract: Disclosed herein are systems and methods for a mass spectrometer having a multipole configured to pass an ion stream, and a detector configured to detect the properties of the abundance of ions represented by data points. The mass spectrometer also includes a processing system that is configured to obtain a plurality of paired data points (e.g., detector data points and RF amplitude data points), and identify, based on centroiding a portion of the plurality of paired data points, at least one characteristic of a peak and determine, based on the at least one characteristic of the peak, a preferred peak shape.

Abstract: A method of determining a calibration for an analytical instrument comprises ionising a calibrant to produce calibrant ions, performing a sequence of ion separation scans, performing a plurality of mass analysis scans by performing one or more mass analysis scan(s) during each ion separation scan of the sequence, and using data obtained from the plurality of mass analysis scans to determine a calibration for the analytical instrument. Each ion separation scan has a duration TIMS, and each mass analysis scan has a duration TMA. Each ion separation scan has a respective start time ti0, and each mass analysis scan has a respective start time tijMA defined relative to the start time ti0 of the ion separation scan during which the mass analysis scan is performed. The start times tijMA of the plurality of mass analysis scans include start times separated by a delay time ?t, wherein ?t<min (TMA, TIMS).

Abstract: A mass spectrometer includes an ion source configured to produce ions from a sample; a set of quadrupole rods configured to select ions based on a mass-to-charge ratio; a DC rod driver configured to produce a voltage; a DC rod driver filter configured to filter RF frequency interference; and a controller. The controller is configured to utilize the results of the constrained convex optimization to cause a DC rod drive to produce the DC filter input and provide a required voltage to the set of quadrupole rods, the constrained convex utilizing a impulse response curve of the DC rod driver filter to determine a DC filter input to achieve the required voltage on the set of quadrupole rods; select ions passing through the set of quadrupole rods based on the mass-to-charge ratio; and measure the intensity of the ions.

Abstract: Apparatus and methods for charge detection mass spectrometry cause an ion of interest to undergo harmonic oscillatory movement in the trapping field of an electrostatic trap, such that an image current detector generates a time-varying signal representative of the ion's oscillatory movement. This time-varying signal (transient) is processed (e.g., via a Fourier transform) to derive the ion's frequency and consequently determine the ion's mass-to-charge ratio (m/z). Ion charge is determined by construction of a Selective Temporal Overview of Resonant Ion (STORI) plot, which tracks the temporal evolution of signals attributable to the ion of interest, and where the slope of the STORI plot is related to the charge. The STORI plot may also be employed to identify ion decay events during transient acquisition and/or the presence of multiple ions of the same mass or non-resolvable ions.

Abstract: A tuning system may acquire, from a mass spectrometer during a batch of one or more analytical runs performed with the mass spectrometer, tune data associated with an operating characteristic of the mass spectrometer. The tuning system may determine, based on the tune data, a value of an operating parameter configured to adjust the operating characteristic of the mass spectrometer and set the operating parameter to the determined value.

Abstract: A mass spectrometry method comprises: (1) introducing ions and gas into an first electrode section of an ion transport apparatus through a slot of an ion transfer tube, the ion tunnel section comprising a first longitudinal axis that is contained within a slot plane of the ion transfer tube, the first longitudinal axis not intersecting an outlet of the ion transfer tube, wherein the apparatus further comprises: (a) a second electrode section configured to receive the ions from the first electrode section and comprising a second longitudinal axis that is not coincident with the first longitudinal axis; and (b) an ion outlet aperture; (2) providing voltages to electrodes of the ion transport apparatus that urge the ions to migrate towards the first longitudinal axis within the first electrode section; and (3) exhausting gas through a port that is offset from the ion outlet aperture.

Abstract: A mass spectrometer system, comprises: an ion source; a first and a second multipole apparatus; one or more ion gates or ion lenses between the first and second multipole apparatuses; at least one power supply configured to provide voltages to electrodes of the ion source, the mass analyzer, the first and second multipole apparatuses and the one or more ion gates or ion lenses; and a computer or electronic controller electrically coupled to the at least one power supply, wherein the computer or electronic controller comprises computer-readable instructions that are operable to cause the at least one power supply to supply voltages to the electrodes that cause transfer of ions from the first multipole apparatus to the second multipole apparatus, wherein a duration of a time allotted for completion of the transfer of the ions is dependent upon one or more properties of the ions being transferred.

Abstract: Disclosed herein are scientific instrument support systems, as well as related methods, computing devices, and computer-readable media. For example, in some embodiments, a chromatography instrument support apparatus may include: first logic to receive, from an imaging device, image data regarding chromatography instrumentation; second logic to determine a state of the chromatography instrumentation by processing the imaging device through a machine-learning computational model; and third logic to display the state of the chromatography instrumentation.

Abstract: Apparatus and methods for performing charge detection mass spectrometry for measurement of the mass of a single ion of interest are disclosed. The ion of interest is caused to undergo harmonic oscillatory movement in the trapping field of an electrostatic trap, such that an image current detector generates a time-varying signal representative of the ion's oscillatory movement. This time-varying signal (transient) is processed (e.g., via a Fourier transform) to derive the ion's frequency and consequently determine the ion's mass-to-charge ratio (m/z). Ion charge is determined by construction of a Selective Temporal Overview of Resonant Ion (STORI) plot, which tracks the temporal evolution of signals attributable to the ion of interest, and where the slope of the STORI plot is related to the charge. The STORI plot may also be employed to identify ion decay events during transient acquisition and/or the presence of multiple ions of the same mass or non-resolvable ions.