17results about "Spectrometer combinations" patented technology

A method for multiple reaction monitoring using a mass spectrometer (106) is proposed. The method comprises i) measuring (128), using a mass spectrometer (106), multiple reaction monitoring transitions of both a quantifier and a qualifier of both an internal standard and an analyte using alternating multiple reaction monitoring, the alternating multiple reaction monitoring comprising at least three multiple reaction monitoring channel groups, one of the multiple reaction monitoring channel groups being measured at the respective theoretical m / z values of both the quantifier and the qualifier of both the internal standard and the analyte, and the two other multiple reaction monitoring channel groups being measured at respective m / z values shifted by a predetermined level higher and lower; ii) comparing (130), for at least two of the groups, at least two of the quantifier / qualifier ratios of the multiple reaction monitoring transitions of the internal standard with reference values from a database (126) using at least one processing device (120), the comparing including determining a deviation between the quantifier / qualifier ratio and the reference value; iii) determining (132), if at least one deviation of the quantifier / qualifier ratio is within at least one predetermined tolerance range, using a processing device (120), a measurement result from the measured multiple reaction monitoring transitions of the analyte and the internal standard, and, if not, rejecting (136) the measured multiple reaction monitoring transitions; and including.

Oral compositions and methods for providing topical photoprotection against ultraviolet (UV) radiation are disclosed, wherein active photoprotective agents are designed, optimized, synthesized, and detected using artificial intelligence (AI) driven platforms. The invention encompasses AI-driven methods for designing novel photoprotective molecules (e.g., “Compound X-Sweat”) with specific physicochemical properties conducive to glandular excretion (via sweat and / or sebum) and optimized UV absorption characteristics. The invention further includes the novel AI-designed compounds themselves, plausible methods for their chemical synthesis, and synergistic photoprotective systems designed by AI for broad-spectrum coverage, multi-pathway excretion, and / or enhanced glandular excretion of photoprotective agents, with synergy being quantitatively defined. Additionally, methods for detecting and quantifying these agents on a subject's skin surface following oral administration are provided, serving as a companion diagnostic and means for verifying efficacy and infringement. The AI-designed agent(s), following oral administration, are excreted onto the skin surface, forming a protective layer or achieving a localized concentration effective to absorb or scatter UV radiation or provide antioxidant effects, thereby enabling a systemic route to persistent, broad-spectrum, and user-friendly photoprotection without the drawbacks of topical sunscreen reapplication.

An MS2 analysis for one precursor ion is performed to collect data on each micro area within a measurement target area (S1). A plurality of product ions are extracted based on those data (S2), and a mass spectrometric (MS) imaging graphic is created for each m / z of the product ion (S3). Hierarchical cluster analysis is performed on the created MS imaging graphics to group the product ions based on the similarity of the graphics (S4). Product ions having similar distributions are sorted into the same group. Such a group of ions can be considered to have originated from the same compound. Accordingly, the intensity information of a plurality of product ions is totaled in each group and for each micro area (S5), and an MS imaging graphic is created based on the totaled intensity information (S6). Even if there are a plurality of compounds overlapping the precursor ion, the influence of the overlapping can be eliminated through those steps. Thus, a graphic having a higher level of SN ratio, sensitivity and dynamic range than an MS imaging graphic obtained at a single product ion can be created and displayed.

A mass spectrometry procedure comprising: (a) eluting a sample from a chromatography system; (b) calculating a desired maximum duration of mass analysis scans (Dmax) for the sample eluting from the chromatography system based on the duration of a chromatographic peak of the sample while eluting from the chromatography system, a minimum number (M) of mass analysis scans to be performed per chromatographic peak, and a number (N) of target analytes to be identified in the sample eluting from the chromatography system at that time; (c) calculating a maximum accumulation time of sample ions (Amax) based on the desired maximum duration of the mass analysis scans (Dmax); (d) ionizing the sample to generate sample ions using an ion source; (e) guiding the sample ions along an ion pathway from the ion source to a mass analyzer;(f) Performing a first set of mass analysis scans, each of the first set of mass analysis scans comprising: accumulating a fraction of sample ions at a location along the ion trajectory, the fraction of sample ions being accumulated for a duration not exceeding the maximum accumulation time of sample ions (Amax); and mass-analyzing the fraction of sample ions using the mass analyzer (110), wherein the mass analyzer (110) is a Fourier transform mass analyzer or a time-of-flight mass analyzer.

Methods for identifying a chemical structure of a compound based on mass spectrometry (MS) data using one or more computing devices are disclosed. The methods include receiving mass spectrometry (MS) data that includes a plurality of mass-to-charge values associated with fragments obtained from mass spectrometry performed on the compound, inputting the plurality of mass-to-charge values into a tokenizer trained to generate a plurality of tokens based on the plurality of mass-to-charge values, and determining one or more chemical structures of the compound based at least in part on the plurality of tokens.

Techniques and apparatus for generated predicted collision cross-section (CCS) values based on a hybrid CCS prediction processes are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured to implement a predicted CCS process, for example, by receiving analytical information from analysis of a sample using an ion mobility spectrometry instrument, the sample comprising at least one component, generating an approximate molecular model for the component via an approximate molecular modeling process, and generating a predicted CCS value via a computational model based on the approximate molecular model. Other embodiments are described.

The present teachings are generally related to a method of performing mass spectrometry, which includes dissociating a plurality of precursor ions to generate a first set of product ions, wherein ions with approximately same m / z are associated in a group, and wherein said first set of product ions contains at least two groups of ions with distinct m / z's. The method further includes introducing the first set of product ions into an ion trap; transferring different groups of the first set of product ions during different time intervals from the ion trap to an ion dissociation device so as to cause dissociation of at least a portion of the first set of product ions to generate a second set of product ions, and acquiring a mass spectrum of the second set of product ions.

In one aspect, a mass spectrometer is disclosed, which comprises a Fourier Transform (FT) mass analyzer having an input port for receiving ions and an exit port through which the ions exit the FT mass analyzer, a detector disposed downstream of said FT analyzer for detecting ions exiting the FT analyzer, and a multi-segment ion guide having a plurality of segments, said multi-segment ion guide being disposed upstream of said FT mass analyzer and having an input port for receiving ions and an output port through which ions exit the FT mass analyzer. The segments of the ion guide are configured to be independently activated via application of a DC offset voltage thereto so as to adjust a length through which ions passing through the ion guide experience collisional cooling.

The present teachings are generally related to generating a pseudo potential barrier via an axial RF field. A first RF voltage is applied to a first pair of rods arranged in a multipole configuration, a second RF voltage is applied to a second pair of rods, and a difference between amplitudes and / or phases of said first RF voltage and said second RF voltage is adjusted. As discussed herein in more detail, such a pseudo potential barrier can be employed in a variety of different applications. By way of example, such a pseudo potential barrier can be employed for trapping ions within a rod set comprising a plurality of rods arranged in a multipole configuration. In other applications, an adjustment of the height of the pseudo potential barrier established in a rod set together with application of a DC potential between the rod set and an external electrode can be utilized to cause mass selective extraction of ions trapped within the rod set. In yet other applications, such a pseudo potential barrier can be employed in multiplexing approaches for performing mass spectrometry.

A method for operating an analyzer for ion analysis is provided. The analyzer includes an ion storage device. The method includes determining a target accumulation time and determining whether the target accumulation time is greater than a threshold accumulation time. If the target accumulation time is found to be shorter than the threshold accumulation time, the method includes accumulating ions in the ion storage device beyond the target accumulation time and injecting the accumulated ions as a pulse for analysis.If it is determined that the target accumulation time is greater than the threshold accumulation time, the procedure comprises defining a number of shorter accumulation times, each shorter than the target accumulation time, the shorter accumulation times being determined based on the target accumulation time and the threshold accumulation time, and sequentially for each of the shorter ion accumulation times: accumulating ions in the ion storage device over the shorter ion accumulation time and injecting the ions accumulated over the shorter ion accumulation time as a pulse for analysis; and performing an analysis of each injected pulse.

An illustrative method of performing reference-based data-dependent tandem mass spectrometry includes directing a mass spectrometer to acquire an MS1 mass spectrum of ions produced from a sample, identifying, based on the MS1 mass spectrum, an observed precursor ion that corresponds to a target ion included in an inclusion list, directing, based on the identifying of the observed precursor ion, the mass spectrometer to acquire an MS2 mass spectrum associated with the observed precursor ion, and removing, when the acquired MS2 mass spectrum associated with the observed precursor ion is within a threshold similarity of a reference MS2 mass spectrum associated with the target ion, the target ion from the inclusion list.

A method of operating an analytical instrument for analysing ions is provided. The analytical instrument comprises an ion storage device. The method comprises determining a target accumulation time and determining whether the target accumulation time is greater than or less than a threshold accumulation time. Based on the target accumulation time being greater than or less than the threshold accumulation time. ions are accumulated in the ion storage device and injected as one or more pulses for analysis. The method further comprises performing an analysis on each of the one or more injected pulses. An analytical instrument for analysing ions is also provided.

The present teachings are generally related to generating a pseudo potential barrier via an axial RF field. As discussed herein in more detail, such a pseudo potential barrier can be employed in a variety of different applications. By way of example, such a pseudo potential barrier can be employed for trapping ions within a rod set comprising a plurality of rods arranged in a multipole configuration. In other applications, an adjustment of the height of the pseudo potential barrier established in a rod set together with application of a DC potential between the rod set and an external electrode can be utilized to cause mass selective extraction of ions trapped within the rod set. In yet other applications, such a pseudo potential barrier can be employed in multiplexing approaches for performing mass spectrometry.

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 method of operating an analytical instrument for analysing ions is provided. The analytical instrument comprises an ion storage device. The method comprises determining a target accumulation time an

A method of operating an analytical instrument to analyze ions is provided. The analytical instrument includes an ion storage device. The method includes determining a target accumulation time and determining whether the target accumulation time is greater than a threshold accumulation time. When the target accumulation time is determined to be less than the threshold accumulation time, the method includes accumulating ions in the ion storage device for the target accumulation time and injecting the accumulated ions in a pulsed manner for analysis. When the target accumulation time is determined to be greater than the threshold accumulation time, the method includes defining a plurality of shorter accumulation times, each shorter accumulation time being less than the target accumulation time, determining the shorter accumulation times based on the target accumulation time and the threshold accumulation time, and, for each shorter ion accumulation time in turn: accumulating ions in the ion storage device for the shorter ion accumulation time and injecting the ions accumulated for the shorter ion accumulation time in a pulsed manner for analysis; and analyzing the / injected ions.

Provided are methods for determining the amount of estradiol in a sample using mass spectrometry. The methods generally involve ionizing estradiol in a sample and detecting and quantifying the amount of the ion to determine the amount of estradiol in the sample.