ChromeGate 3.3.2 Software Manual - KNAUER Advanced Scientific ...

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PDA Analysis and Calculations 225 Upslope and Down slope Spectra The upslope and down slope spectra of a peak are identified by calculating the second derivative of the portion of the chromatogram containing the peak. The two times at which the second derivative plot crosses zero are known as the inflection points. For normal peaks (i.e. non-Negative peaks), the Upslope Spectrum is the spectrum at the time represented by the first inflection point, while the Down slope Spectrum is the spectrum at the time represented by the second inflection point. Library Search Calculations General Pre-Filters During analysis, if one or more search libraries are defined on the Library tab of PDA Options, then an automated library search is performed on every integrated peak of every PDA analysis channel. Unless a Library Search Results object is part of the method custom report, no automated library searching will done when analysis is performed. In this section, a Query Spectrum is defined the unknown spectrum that is being searched. A Reference Spectrum is defined as a spectrum from a spectrum library file. During a search, the apex spectrum of the peak (the query spectrum) is compared to each spectrum contained in the libraries (reference spectra) to determine the similarity of the query spectrum to the reference spectrum. The similarity is quantified through the calculation of a Similarity Index for each query/reference pair. The Similarity Indices are used to generate a hit list of the best matching entries. A perfect match will have a Similarity Index of 1.0000. Similarity indices less than 1 indicate differences in the spectral patterns. If the query spectrum and the reference spectrum have different wavelength ranges, then the intersection of the two ranges is used in the similarity calculation. If the query spectrum and the reference spectrum have different wavelength steps, then the higher resolution spectrum is de-resolved to match the other spectrum before being used in the similarity calculation. A pre-filter is a criterion on a reference spectrum that must be met before that spectrum is used in similarity calculations. One or more pre-filters may be specified in the search parameters. When multiple pre-filters are specified, a reference spectrum must meet all of the individual pre-filters in order to be considered for similarity calculations. Reference spectra that do not meet all of the pre-filter criteria are automatically excluded from calculations and from being a candidate for a hit list. No similarity calculation is performed on these spectra. The following pre-filters are supported: Retention Time Range When a Retention Time Range is specified, a reference spectrum is excluded unless the retention time for the spectrum in the library is within the specified range. Lambda Max Up to three Lambda Max values may be specified. When one or more Lambda Max values are specified, a reference spectrum is excluded
226 PDA Analysis and Calculations unless all of the specified maxima are within 5 nm of a maxima for the spectrum in the library. Compound Name When a Compound Name is specified, a reference spectrum is excluded unless the specified string is a case-insensitive sub-string of the compound name for the spectrum in the library. Ratio Chromatogram Calculation The ratio chromatogram plot consists of data points calculated as follows: Ratio Pt. = abs1 / sqrt(abs1 * abs1 + abs2 * abs2) where: abs1 = the absorbance in chromatogram 1 at this wavelength abs2 = the absorbance in chromatogram 2 at this wavelength If the absorbance of any point in chromatogram 1or chromatogram 2 is less than the threshold, the Ratio Pt. for that wavelength is set to 0. Similarity Calculations The Similarity Index (SI) compares two spectra across the wavelength range defined in Method > PDA Setup > Library. A Library Search is performed using the Similarity Index, determined as follows: A spectrum is considered as an array of absorbencies at each wavelength. 1 2 n)) Where a( i) i The spectrum can also be represented as an n-dimensional vector, with each absorbance corresponding to one dimension of the vector, as follows: S 1 2 n)) When two spectra are obtained from the same compound, the ratio between corresponding elements in S1 and S2 is constant; consequently, the vectors have the same direction. In such a case, the angle between the two vectors would be 0. As a general rule, the greater the angle between the two vectors, the less similarity they have. This relationship is calculated as follows: SI = cos(�) where � = The angel between the two vectors The closer the SI value is to 1, the more similar two spectra are considered to be. Two spectra are considered to be identical when the SI value is close to 1. Lambda Max/Min Calculations A lambda max (min) is defined as a local maximum (minimum) of the absorbance values of a spectrum. The user must define the wavelength range over which the calculation should be performed. To compute n lambda max (min) values for a spectrum, the software will find the n local maxima (minima) with the largest (smallest) absorbance values. The calculation range of Lambda Min/Max is based on the X-axis settings for the graph in the Axis Setup… context menu item of the graph.
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Software ChromGate ® Chromatograph
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4 CONTENTS Configuration - Autosamp
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6 CONTENTS Peak Table .............
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8 Installation Guide ChromGate® 3.
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10 Installation Guide ChromGate® 3
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12 Installation Guide ChromGate® 3
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14 Short guide ChromGate®, KNAUER
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32 Setup and Control of Knauer HPLC
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84 Creating an Instrument Control M
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100 Creating an Instrument Control
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170 Knauer Instrument Control Metho
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172 Knauer Instrument Control Metho
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Page 185 and 186: 186 ChromGate® System Suitability
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Page 189 and 190: 190 ChromGate® PDA Option Fig. 283
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Page 229 and 230: 230 ChromGate® Preparative Option
Page 257 and 258: 258 SEC Option Universal Calibratio
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Page 261 and 262: 262 SEC Option Amount Values In thi
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Page 267 and 268: 268 SEC Option Fig. 379 Enable Anal
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276 SEC Option Intrinsic Viscosity
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278 SEC Option Fig. 383 information
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280 SEC Option Fig. 386 Fig. 387 Se
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282 SEC Option single variable sear
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284 Typical Wiring Schemes Typical
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286 Typical Wiring Schemes Fig. 390
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288 Typical Wiring Schemes Fig. 392
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290 Fig. 394 Pump K-1001 / Autosamp
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292 Index Device ID Autosampler 68,
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294 Index R Rack configuration 243
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