Disclosed are methods for improving compound detection and characterization. Methods for characterizing a sample are disclosed. The methods can include providing a sample to a liquid chromatography system capable of sample separation to generate sample components; analyzing sample components by multiplexed targeted selected ion monitoring (SIM) to generate an inclusion list; and performing iterative mass spectral data-dependent acquisition (DDA) from the inclusion list, to identify individual sample components thereby characterizing the sample. In one example, multiplexed targeted SIMs and iterative MS2 DDA acquisition is used to increase robust compound identification for cell culture medium analysis.

Processing mass spectral data may include performing one or more experiments using one or more samples, each experiment including mass analysis using a mass spectrometer; acquiring one or more raw mass spectral data sets as a result of performing the one or more experiments; receiving selection criteria; filtering the one or more raw mass spectral data sets in accordance with the selection criteria; and generating a chromatogram as a result of said filtering, wherein the chromatogram displays signal intensity as a function of scan time for a plurality of scan times and includes a non-zero signal intensity at each scan time only if, at the scan time, the selection criteria is met and otherwise the chromatogram includes a zero signal intensity at the scan time. The mass spectrometer may alternate between low and elevated energy modes and acquire two of the raw mass spectral data sets concurrently.

The operation efficiency and accuracy of the simultaneous analysis of phospholipids, including fatty acid compositions are increased. After a first-time LC/MS/MS analysis for determining the phospholipid classes of the phospholipid contained in a sample is performed (S2-S3), a second-time LC/MS/MS analysis for determining fatty acid compositions is performed only for the detected phospholipids (S4-S8). By associating a method list in which an MRM transition for phospholipid class determination is recorded for each compound of phospholipid classes with a method list in which an MRM transition for fatty acid composition determination is recorded for each phospholipid compound, it is possible to promptly select MRM transitions for fatty acid composition determination that correspond to compounds of the detected phospholipid classes, and to easily create an analysis method for the second-time analysis.

Disclosed is a pesticide residue detection data platform based on high resolution mass spectrum, the Internet and data science, and a method for automatically generating a detection report. The platform includes allied laboratories, a detection result database of the allied laboratories, four basic sub-databases, a data collection system and an intelligent data analysis system. The intelligent analysis system reads data according to conditions set by a user, performs various statistical analyses according to a statistical analysis model, generates charts, obtains a comprehensive conclusion, and returns an analysis result to the client ends of the allied laboratories.

An apparatus for connecting an ionisation probe assembly to a mass and/or ion mobility spectrometer is disclosed. The apparatus comprises: an attachment member for releasably attaching a probe assembly to the apparatus; a cap for enclosing the attachment member; wherein the apparatus is operable to deliver a voltage to a probe assembly only when the cap is arranged to enclose the attachment member; and wherein the cap is configurable to enclose the attachment member when a probe assembly is attached to the apparatus.

A method of performing tandem mass spectrometry includes supplying a sample to a chromatography column, directing components included in the sample and eluting from the chromatography column to a mass spectrometer, acquiring a series of mass spectra including intensity values of ions produced from the components as a function of m/z of the ions, extracting, from the series of mass spectra, a plurality of detection points representing intensity as a function of time for a selected m/z, estimating, based on the plurality of detection points extracted from the series of mass spectra, a relative position of a selected detection point included in the plurality of detection points, and performing, at the mass spectrometer and based on the estimated relative position, a dependent acquisition for the selected m/z. The relative position of the selected detection point represents a position of the selected detection point relative to an expected reference point.

Methods for identification and quantification of bile acids are disclosed. Bile acids in plasma, serum and/or blood such as a dried blood spot are used to identify subjects with a Niemann-Pick disease. The methods include measuring levels of a bile acid, such as 3β,5α,6β-trihydroxycholanic acid, N-(3β,5α,6β-trihydroxy-cholan-24-oyl)glycine, N-(3β,5α,6β-trihydroxy-cholan-24-oyl)taurine, or a combination thereof. Detection of bile acids involve mass spectroscopy and/or a combination of mass spectroscopy and liquid chromatography such as a LC-MS/MS assay. The methods can be used with sphingomyelinase assays to detect, diagnose and differentiate between Niemann-Pick A/B and Niemann-Pick C (NPC) disease.

A GC fitting for an inner tube of a heated transfer line of a gas chromatography interface probe, the fitting comprising a first section comprising a substantially cylindrical projection for fluid connection to a GC source in use, and a second section having a larger radius than the first section in at least one direction, the second section being provided with at least one flat.

The invention pertains to an in vitro method for detecting avian intestinal dysbiosis, the method comprising determining the presence and/or level of isoleucyl-arginine (C.sub.12H.sub.25O.sub.3N.sub.5) or isomers thereof in avian sample material wherein the presence and/or an increased level of isoleucyl-arginine (C.sub.12H.sub.25O.sub.3N.sub.5) or isomers thereof in comparison to a non-affected control is indicative for avian intestinal dysbiosis.

Provided herein are methods for generating a mass spectrometry (MS) profile of a sample from a cell composition, such as an engineered cell composition. In some embodiments, the mass spectrometry profile includes data based on one or more mass spectrometry analyses or techniques. Also provided herein are methods for, based on mass spectrometry profiles of one or more samples of such cell compositions: identifying a mass spectrometry (MS) profile of a genetically engineered cell composition comprising immune cells comprising a recombinant receptor by comparison to a reference mass spectrometry profile; characterizing a process for producing genetically engineered cell composition; assessing cell surface proteins of an engineered cell composition; and assessing a process for producing a genetically engineered cell composition.