Thermo Finnigan LLC

Disclosed herein is a method of analyzing a sample by mass spectrometry. A precursor is acquired from the sample. At least one mass spectrum associated with the precursor is generated based on performing a first level of analysis on the precursor. At least one motif in the precursor is identified based on performing a real-time error-tolerant search of the at least one mass spectrum using stored mass spectral reference data. Based on identifying the at least one motif in the precursor, at least one second level of analysis on the at least one motif is initiated to determine an identity of the precursor.

A system for predicting elution times for targeted mass spectrometry determines elution times for a first set of analytes eluting from a separation system. The system accesses metadata associated with analytes included in a second set of analytes, the second set of analytes including at least one analyte not included in the first set of analytes. The system predicts, based on the metadata associated with the analytes included in the second set of analytes and the elution times for the first set of analytes, elution times for the second set of analytes. The system sets, based on the predicted elution times for the second set of analytes, a targeted acquisition schedule for the second set of analytes. The system directs a mass spectrometer to acquire, based on the targeted acquisition schedule, mass spectra of product ions derived from the second set of analytes.

Disclosed herein are scientific instrument support systems, as well as related methods, computing devices, and computer-readable media. For example, in some embodiments, a scientific instrument support apparatus may include: first logic to receive, from a mass spectrometer, injections data for each of a plurality of injections associated with a sample; second logic to determine peak data for each of the plurality of injections by executing, in parallel on a node, a peak detection algorithm for each of the plurality of injections, third logic to collate the peak data for each of the plurality of injections; and fourth logic to provide the collated peak data for further processing.

Systems/techniques are provided for facilitating post-detection chromatographic peak validation. In various embodiments, a system can cause a chromatography device coupled to a mass spectrometer to scan a specimen, thereby yielding a chromatogram and mass spectra. In various aspects, the system can identify, via a peak detection algorithm, a plurality of purported peaks in the chromatogram. In various instances, the system can separate, via execution of a machine learning classifier on respective ones of the plurality of purported peaks, the plurality of purported peaks into a set of valid peaks and a set of invalid peaks. In various cases, the system can perform a mass spectrometry analysis on first portions of the mass spectra that correspond to the set of valid peaks but not on second portions of the mass spectra that correspond to the set of invalid peaks.

A mass spectrometry method comprises: choosing an RF drive frequency that best optimizes isolation of a precursor ion species of interest by a quadrupole mass filter (QMF); isolating the precursor ion species by passing ions through the QMF while the chosen RF drive frequency is applied thereto; fragmenting the precursor ion species, thereby generating a plurality of first-generation fragment ion species; returning the plurality of first-generation fragment ion species to an inlet end of the QMF; choosing a second quadrupole RF drive frequency that best optimizes isolation of a first-generation fragment ion species of interest by the QMF; isolating the first-generation fragment ion species of interest by passing the fragment ions through the QMF while the second chosen RF drive frequency is applied thereto; fragmenting the chosen first-generation fragment ion species of interest, thereby generating a plurality of second-generation fragment ion species; and mass analyzing the second-generation fragment ion species.

An apparatus includes a chromatography column, the column including a separation channel having a length extending between a column input port and a column output port and at least one intermediate input port coupled to an intermediate position along the length of the separation channel, wherein the at least one intermediate input port is situated to receive and direct a fluid into the separation channel to travel toward the column input port and toward the column output port and to clean the separation channel. A method includes directing a fluid into the separation channel through the at least one intermediate input port to travel toward the column input port and toward the column output port to clean the separation channel.

Disclosed herein are charge state deconvolution systems, as well as related methods, computing devices, and computer-readable media. For example, in some embodiments, a charge state deconvolution apparatus includes first logic to identify peaks in a mass spectrum; second logic to deconvolve the masses of the identified peaks and identify clusters of deconvolved masses that have contiguous charge states; and third logic to calculate a Bayesian fitness measure and perform an iterative decremental procedure to perform charge state deconvolution.

The application teaches a method for forming shaped capillary emitters. The method comprises directing a laser to a capillary through a beam restrictor device. The method comprises rastering the laser along a direction parallel to a flow direction in the capillary to heat the capillary. The method comprises applying tensile force at a first end and a second end of the capillary to cause the capillary to break and form two shaped capillary emitter tips.

Systems or techniques are provided for facilitating idle-triggered diagnostics for scientific instruments. In various embodiments, a scientific instrument can comprise a mass spectrometer coupled to a chromatograph. In various aspects, the scientific instrument can determine, via a temperature sensor of the chromatograph or via a clock of the mass spectrometer, whether the scientific instrument is in an idle-time period. In various instances, the scientific instrument can, in response to a determination that the scientific instrument is in the idle-time period, apply one or more electronic control signals to the mass spectrometer or to the chromatograph, measure one or more resultant ion spectra via an ion detector of the mass spectrometer, and determine whether the mass spectrometer or the chromatograph is operating correctly based on the one or more resultant ion spectra.

An ion guide includes a series of electrodes disposed between first and second ends of the ion guide. A controller is configured to determine that the ion guide is to operate in a mass-to-charge ratio (m/z) separation mode to separate ions primarily based on m/z of the ions or an ion mobility separation mode to separate ions primarily based on a mobility of the ions. The controller is further configured to set an attribute of radio-frequency (RF) voltage waveforms that are to be applied to the series of electrodes and to cause the RF voltage waveforms to be applied while the ion guide operates in the select mode. The RF voltage waveforms cause spatial separation of the ions within the ion guide and generate a plurality of moving pseudopotential wells that exert forces that urge the ions to migrate towards the second end of the ion guide.