Mass data acquisition

Off-line. A data-acquisition method in which the mass spectra are produced some time after the original experiment. 

Mass and energy balances are used to evaluate blast furnace performance. Many companies now use sophisticated computeri2ed data acquisition and analysis systems to automatically gather the required data for daily calculation of the mass and heat balances. Typical mass and heat balances are shown in Figure 4 and Table 5, respectively. 

A mass spectrometer consists of four basic parts a sample inlet system, an ion source, a means of separating ions according to the mass-to-charge ratios, ie, a mass analyzer, and an ion detection system. AdditionaUy, modem instmments are usuaUy suppUed with a data system for instmment control, data acquisition, and data processing. Only a limited number of combinations of these four parts are compatible and thus available commercially (Table 1). 

Multidimensional or hyphenated instmments employ two or more analytical instmmental techniques, either sequentially, or in parallel. Hence, one can have multidimensional separations, eg, hplc/gc, identifications, ms/ms, or separations/identifications, such as gc/ms (see CHROMATOGRAPHY Mass spectrometry). The purpose of interfacing two or more analytical instmments is to increase the analytical information while reducing data acquisition time. For example, in tandem-mass spectrometry (ms/ms) (17,18), the first mass spectrometer appHes soft ionization to separate the mixture of choice into molecular ions the second mass spectrometer obtains the mass spectmm of each ion. 

With such aTOF-imaging SSIMS instrument, the useful mass range is extended beyond 10000 amu the mass resolution, m/Am, is -10000 with simultaneous detection of all masses and within each image, all masses can be detected. The number of data generated in a short time is enormous, and very sophisticated data acquisition systems are required to handle and process the data. 

In both electron post-ionization techniques mass analysis is performed by means of a quadrupole mass analyzer (Sect. 3.1.2.2), and pulse counting by means of a dynode multiplier. In contrast with a magnetic sector field, a quadrupole enables swift switching between mass settings, thus enabling continuous data acquisition for many elements even at high sputter rates within thin layers. 

Computer Techniques McLafferty (Ref 63) has pointed out that the usefulness of elemental composition information increases exponentially with increasing mass, since the number of elemental combinations with the same integral mass becomes larger. There are compilations of exact masses and elemental compositions available (Refs 12a, 13 18a). Spectral interpretation will be simplified in important ways if elemental compositions of all but, the smallest peaks are determined. Deriving the elemental compositions of several peaks in a spectrum is extremely laborious and time-consuming. However, with the availability of digital computers such tasks are readily performed. A modern data acquisition and reduction system with a dedicated online computer can determine peak centroids and areas for all peaks, locate reference peaks, interpolate between them to determine the exact masses of the unknown peaks, and find within minutes elemental compositions of all ions in a spectrum (Refs 28b 28c)... 

The production of the agrochemical 6 (Scheme 5.7) is carried out batchwise via a three-step protocol. Mass balancing has been conducted for three stages of development Laboratory-, pilot- and operation scale. An LCA was available for the operation stage only. A description of this LCA including data sources and data acquisition methods was published by Geisler et al. (product A in reference [9] corresponds to product 6 here). Many parameters in the Life-Cycle Inventory (LCI) are estimated, especially utihty demands and yields of processes for the production of precursors. Uncertainty in these estimations was illustrated in a... 

These findings support the general usefulness of efforts to increase yield and solvent recycling rates, as documented in Case study 4 (see also Geisler et al. [9]). However, producing an LCA requires a substantially higher effort for data acquisition as compared to mass balancing. 

The DBMS setup and experimental procedures used in this study were the same as described in more detail elsewhere [Jusys et al., 2001]. Briefly, the DBMS setup consisted of two differentially pumped chambers, a Balzers QMS 112 quadrupole mass spectrometer (MS), a Pine Instruments potentiostat, and a computerized data acquisition system. 

Method principles should include the technique used for mass spectral data acquisition. 

GC/MS. GC/MS is used for separation and quantification of the herbicides. Data acquisition is effected with a data system that provides complete instrument control of the mass spectrometer. The instrument is tuned and mass calibrated in the El mode. Typically, four ions are monitored for each analyte (two ions for each herbicide and two ions for the deuterated analog). If there are interferences with the quantification ion, the confirmation ion may be used for quantification purposes. The typical quantification and confirmation ions for the analytes are shown in Table 4. Alternative ions may be used if they provide better data. 

LC/MS/MS. LC/MS/MS is used for separation and quantitation of the metabolites. Using multiple reaction monitoring (MRM) in the negative ion electrospray ionization (ESI) mode, LC/MS/MS gives superior specificity and sensitivity to conventional liquid chromatography/mass spectrometry (LC/MS) techniques. The improved specificity eliminates interferences typically found in LC/MS or liquid chro-matography/ultraviolet (LC/UV) analyses. Data acquisition is accomplished with a data system that provides complete instmment control of the mass spectrometer. 

The full-scan mode is needed to achieve completely the full potential of fast GC/MS. Software programs, such as the automated mass deconvolution and identification system (AMDIS), have been developed to utilize the orthogonal nature of GC and MS separations to provide automatically chromatographic peaks with background-subtracted mass spectra despite an incomplete separation of a complex mixture. Such programs in combination with fast MS data acquisition rates have led to very fast GC/MS analyses. 

Applications The diversity of MS/MS instrumentation offers considerable opportunities for polymer/addit-ive analysis. The best geometry for a particular application depends on a number of factors, including mass resolution in the first and third stages, mass range, sensitivity, available collision energy, the type of information required, data acquisition rate, etc. Polymer science applications of MS/MS comprise ... 

Various analytical methods have made quantum leaps in the last decade, not least on account of superior computing facilities which have revolutionised both data acquisition and data evaluation. Major developments have centred around mass spectrometry (as an ensemble of techniques), which now has become a staple tool in polymer/additive analysis, as illustrated in Chapters 6 and 7 and Section 8.5. The impact of mass spectrometry on polymer/additive analysis in 1990 was quite insignificant [100], but meanwhile this situation has changed completely. Initially, mass spectrometrists have driven the application of MS to polymer/additive analysis. With the recent, user-friendly mass spectrometers, additive specialists may do the job and run LC-PB-MS or LC-API-MS. The constant drive in industry to increase speed will undoubtedly continuously stimulate industrial analytical scientists to improve their mass-spectrometric methods. 

Fig. 1.1. Experimental setup for electrochemical on-line mass spectroscopic measurements with automatic data acquisition. TP = Turbo pump, IC = inlet chamber, A = analysis chamber, S = Screw mechanisms to control aperture between both chambers.

These advances in correcting for mass spectral drift have far-reaching implications for the potential of PyMS in the microbiology laboratory. However, there are still some problems associated with the technique (1) it is hardly a nondestructive method, so information on the structure and identity of the molecules producing the pyrolysate will be lost, (2) data acquisition takes 2... 

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