A process for decreasing contamination of a commercial refining process by vanadyl porphyrins and/or nickel porphyrins by allowing rapid screening of porphyrins directly from asphaltenes isolated from crude oil without enrichment by use of positive-ion electrospray ionization mass spectrometry (ESI MS). Sodium formate is utilized as a ESI spray modifier. The vanadyl porphyrins are detected predominantly as sodiated species, while nickel porphyrins are observed as both sodiated species and molecular ions. Crude oil feedstocks exceeding a defined threshold concentration of vanadyl porphyrins and/or nickel porphyrins are rejected or diluted prior to utilization as refinery feedstock. Certain embodiments additionally quantitate both deoxophylloerythroetioporphyrins and etioporphyrin content (and their ratio) to predict crude oil thermal maturity.

In a method for estimating a noise level representing the magnitude of a noise component from measurement data, first waveform data composed of high frequency noise components extracted from assumed noise data are divided into segments so that each section where positive values successively occur or each section where negative values successively occur in the first waveform data is defined as one segment. A segment-width threshold is determined based on the distribution of the widths of the segments. Second waveform data composed of high frequency noise components extracted from measurement data are divided into segments in the same manner. Each segment having a width larger than the threshold is excluded from the segments in the second waveform data, to create a first segment group. The noise level is determined based on the heights or areas of the plurality of segments included in the first segment group.

A system for identifying Shenqi Fuzheng injection includes a mechanism for establishing a profile of a sample to be tested; a mechanism for establishing a characteristic fingerprint profile of Shenqi Fuzheng injection as a standard fingerprint profile; and a mechanism for comparing the profile of the sample to be tested with the standard fingerprint profile to distinguish between authentic Shenqi Fuzheng injection and counterfeit Shenqi Fuzheng injection.

A method for establishing a Shenqi Fuzheng injection fingerprint spectrum, including: employing an ultra-high voltage liquid chromatography mass spectrometer to test the Shenqi Fuzheng injection, the chromatography conditions including: chromatographic column: Agilent Zorbax Eclipse Plus C18, 2.1 mm100 mm, 1.8 m; mobile phase: mobile phase A is 0.1% formic acid aqueous solution, and mobile phase B is 0.1% formic acid acetonitrile solution; and employing gradient elution procedure.

Provided are an automatic analysis method, an automatic analysis apparatus, and a program for the automatic analysis apparatus capable of discriminating a number of components included in a sample more accurately and easily. Components are discriminated based on respective pieces of resolution spectral data obtained by multivariate curve resolution (MCR) using a provisional number of components k, and the number of components included in the sample is determined based on a discriminated result. At this time, the multivariate curve resolution is repeated (steps S103 to S108) until a border value between the provisional number of components k in a case where the components are discriminated as being different in all the pieces of the resolution spectral data obtained by the multivariate curve resolution and the provisional number of components k in a case where the components are discriminated as being matched in at least two pieces of the resolution spectral data in all the pieces of the resolution spectral data obtained by the multivariate curve resolution is obtained. As a result, the number of components included in the sample can be discriminated more accurately and easily based on the obtained border value (step S113).

Techniques and apparatus for generating consensus libraries for sample matrices (Flow A) and using the consensus libraries to determine unknown-unidentified components of a sample (Flow B) are described. For example, in an embodiment, an apparatus may include at least one memory, and processing circuitry (220) coupled to said at least one memory, wherein said processing circuitry is adapted to receive a plurality of sample matrix data sets (210a-210n) for a sample matrix generated via mass analysis of said sample matrix, and to generate a consensus library (220) for the sample matrix based on said plurality of sample matrix data sets, the consensus library comprising a plurality of known-unidentified components for the sample matrix.

Analysis of chemically samples using gas chromatography (GC) separation with vacuum ultra-violet spectroscopy detection is described. One technique focuses on assigning a specific analysis methodology to each constituent in a sample. Constituents can elute from the GC by themselves or with other constituents, in which case a deconvolution is done using VUV spectroscopic data. In an exemplary embodiment, each constituent may be specifically included in an analysis method during a setup procedure, after which the same series of analyses are done on subsequent sample runs. The second approach essentially integrates an entire chromatogram by first reducing it into a series of analysis windows, or time slices, that are analyzed automatically. The analysis at each time slice determines the molecular constituents that are present as well as their contributions to the total response. Either approach can be used to quantify specific analytes or to do bulk classification.

Analytical methods that can be employed to reliably separate known or suspected allergens in a complex mixture of fragrance ingredients are described.

A method of mass spectrometry comprises ionizing a sample eluting from a separation device in order to generate a plurality of parent ions. The method further comprises generating a target list of ions, which includes a predicted mass to charge ratio, a predicted chromatographic retention or elution time, and a predicted ion mobility drift time, derived from a model. Multiple cycles of operation are then performed as the sample elutes from the separation device. Each cycle of operation includes mass filtering the parent ions so that selected ions having mass to charge ratios within a first mass to charge ratio range are onwardly transmitted to a fragmentation or reaction device. The target list is then checked and the model is updated accordingly. The first mass to charge ratio range can then be adjusted in response to the updated model.

Systems and devices are disclosed to generate a multidimensional mass fingerprint that allows for identification on a low-resolution mass spectrometer equipped with post-ionization fragmentation. For this approach, rather than interrogating a sample that is processed into peptides using a single high resolution MS scan as in traditional fingerprinting, a raw unprocessed sample (containing all biochemical species: lipids, proteins, peptides, and metabolites) is analyzed by combining Matrix-Assisted Laser Dissociation/Ionization (MALDI) ionization with low resolution tandem mass spectrometry. The proposed system combines improvements in MS hardware and software with state-of-the-art machine learning (ML) approaches to usher in rapid biological detection. This technique does not require any prior separation (liquid or gas chromatography) and is therefore rapid (e.g. less than 5 sec) and amenable to high throughput (e.g. greater than 384 samples/hr).

A fingerprint spectrum construction method for Xihuang capsules and a fingerprint spectrum includes: S1: taking contents of a Xihuang capsule, adding a methanol-chloroform-phosphoric acid solution, and carrying out ultrasonic extraction to obtain a Xihuang capsule test solution; S2: dissolving cholic acid, hyodeoxycholic acid, deoxycholic acid, bilirubin, muscone, and myrrhone in ethanol to obtain a mixed standard solution 1; dissolving quassin, 11-carbonyl-?-boswellic acid, 11-carbonyl-?-acetyl-boswellic acid, acetyl-11?-methoxy-?-boswellic acid, and sandaracopimaric acid in methanol to obtain a mixed standard solution 2; S3: respectively carrying out chromatography on the Xihuang capsule test solution and the mixed standard solutions 1 and 2, and recording corresponding chromatograms; and S4: constructing a fingerprint spectrum of the Xihuang capsule according to the chromatogram of the Xihuang capsule test solution and the chromatograms of the mixed standard solutions 1 and 2. The method can accurately, clearly and objectively evaluate the quality of Xihuang capsules.