On-site analysis system with central processor and method of analyzing

• US 7,194,369 B2
• Filed: 07/05/2002
• Issued: 03/20/2007
• Est. Priority Date: 07/23/2001
• Status: Expired due to Term

• Current Assignee: Eurofins QTA, Inc. (Eurofins Scientific SE)
• Original Assignee: Cognis Corporation (BASF SE)
• Inventors: Tseng, Ching-Hui, Hall, Allen L., Lundstedt, Alan P.
• Primary Examiner(s): Nghiem; Michael
• Assistant Examiner(s): Lau; Tung S.
• Application Number:
  US10/188,972
• Publication Number:
  US 20030154044A1
• Time in Patent Office: 1,719 Days
• Field of Search: 702/104, 702/22, 702/21, 702/30, 702/47, 702/52, 702/53, 702/54, 702/91, 702/93, 702/116, 324/307, 600/316, 600/322, 600/485, 600/582, 600/584, 623/13, 73/61, 73/49, 73/28, 73/23, 73/1, 250/339, 356/326, 356/319, 435/4, 606/182, 436/8, 436/11, 364/571
• US Class Current: 702/104
• CPC Class Codes: G01N 2035/00881 network configurations
• CPC Class Codes: G01N 21/274 Calibration, base line adjustment, drift correction
• CPC Class Codes: G01N 21/359 using near infrared light
• CPC Class Codes: G01N 2201/12753 and storage
• CPC Class Codes: G01N 2201/12792 Compensating own radiation in apparatus
• CPC Class Codes: G01N 35/00712 Automatic status testing, e.g. at start-up or periodic
• CPC Class Codes: G01N 35/00871 Communications between instruments or with remote terminals

Abstract

A method of analysis, analysis system, program product, apparatus, and method of supplying analysis of value incorporating the use of at least one data acquisition device, a central processor, and a communication link that is connectable between the data acquisition device and the central processor. The central processor is loaded with multivariate calibration models developed for predicting values for various properties of interest, wherein the calibration models are capable of compensating for variations in an effectively comprehensive set of measurement conditions and secondary material characteristics. As so configured, the calibration models can compensate for instrument variance without instrument-specific calibration transfer. Measurement results generated by the central processor can be transmitted to an output device of a user interface.

Claims

1. A method for predicting a value of a property of interest of a material comprising:

(1) transmitting data to a processor from at least one data acquisition device, which data is obtained from samples of the material;

(2) processing the data using a calibration model configured to compensate for data acquisition device variance in predicting the value of the property of interest, without depending on knowledge of a particular data acquisition device, and providing an output including a predicted value of the property of interest of the material based on said processing step.

2. The method of claim 1 wherein the calibration model is also configured to compensate for sample variance.

3. The method of claim 2 wherein the calibration model is also configured to compensate for environmental variance.

4. The method of claim 3 wherein the calibration model is also configured to compensate for sample presentation variance.

5. The method of claim 4 wherein the data are transmitted over a communication link to a central processor.

6. The method of claim 5 wherein the data is acquired using a data acquisition device at a location remote from the central processor.

7. The method of claim 5 wherein the calibration model is configured to compensate for variance in more than one data acquisition device connectable to the central processor by the communication link.

8. The method of claim 5 further comprising pretreating the data after transmission over the communication link.

9. The method of claim 5 wherein the data are pretreated with a refined filter after transmission over a communication link.

10. The method of claim 9 wherein the data are pre-processed.

11. The method of claim 4 further comprising pretreating the data.

12. The method of claim 4 further comprising pre-processing the data.

13. The method of claim 4 wherein the data are pretreated with a refined filter.

14. The method of claim 13 wherein the data are pre-processed.

15. The method of claim 4 wherein the data are the result from electromagnetic radiation detected from the sample.

16. The method of claim 2 wherein the calibration model is also configured to compensate for sample presentation variance.

17. The method of claim 1 wherein the calibration model is also configured to compensate for environmental variance.

18. The method of claim 1 wherein the calibration model is also configured to compensate for sample presentation variance.

19. The method of claim 1 wherein the calibration model is configured to compensate for variations in orientation of an excitation source relative to the sample.

20. The method of claim 1 wherein the calibration model is configured to compensate for variations in age of an excitation source.

21. The method of claim 1 wherein the calibration model is configured to compensate for variations in mechanical alignment of optical components in the data acquisition device.

22. The method of claim 1 wherein the calibration model is configured to compensate for variations in output of a detector.

23. The method of claim 1 wherein the calibration model is configured to compensate for variations in output of an excitation source.

24. The method of claim 1 wherein the calibration model is configured to compensate for variations in transmission of a data acquisition probe.

25. The method of claim 1 wherein the data are transmitted over a communication link to a central processor.

26. The method of claim 25 wherein the data is acquired using a data acquisition device at a location remote from the central processor.

27. The method of claim 25 wherein the calibration model is configured to compensate for variance in more than one data acquisition device connectable to the central processor by the communication link.

28. The method of claim 25 further comprising pretreating the data after transmission over the communication link.

29. The method of claim 25 wherein the data are pretreated with a refined filter after transmission over a communication link.

30. The method of claim 29 wherein the data are pre-processed.

31. The method of claim 25 further comprising transmitting a predicted value from the central processor to at least one user interface.

32. The method of claim 25 further comprising transmitting a predicted value to a user interface in the vicinity of the data acquisition device.

33. The method of claim 1 further comprising pretreating the data.

34. The method of claim 1 further comprising pre-processing the data.

35. The method of claim 34 wherein the preprocessing uses a background spectrum.

36. The method of claim 35 wherein the background spectrum is acquired from a single data acquisition device.

37. The method of claim 36 wherein the background spectrum is stored at a location, and is used to generate more than one predicted value of a property of interest using the data acquisition device.

38. The method of claim 37 wherein the background spectrum is stored in a local processor connected to the data acquisition device.

39. The method of claim 37 wherein the background spectrum is stored in the central processor.

40. The method of claim 37 wherein the background spectrum is stored at a location remote from the data acquisition device, and connected to the data acquisition device by a communication link.

41. The method of claim 35 wherein the background spectrum is generated from an accumulation of background spectra acquired from one or more data acquisition devices.

42. The method of claim 41 wherein the background spectrum is stored at a location, and is used to generate more than one predicted value of a property of interest using the data acquisition device.

43. The method of claim 1 wherein the data are pretreated with a refined filter.

44. The method of claim 43 wherein the data are pre-processed.

45. The method of claim 1 wherein the data are the result from electromagnetic radiation detected from the sample.

46. The method of claim 45 wherein the data are pre-processed.

47. The method of claim 45 wherein the data are pm-processed using Fourier transformation.

48. The method of claim 1 wherein the data are the result of non-stimulated emission radiation detected from the sample.

49. The method of claim 1 wherein the data are the result from the sample being subjected to mass spectrometry.

50. The method of claim 1 wherein the data are the result from the sample being subjected to chromatography.

51. The method of claim 1 wherein the data are an accumulation of individual repetitive runs.

52. The method of claim 51 wherein the data are pre-processed.

53. The method of claim 1 wherein at least one probable outlier is used in connection with updating the calibration model.

54. The method of claim 53 wherein the outtler is good.

55. The method of claim 1 wherein at least one probable outlier detected from one data acquisition device is used in connection with updating the calibration model for all data acquisition devices using the calibration model.

56. The method of claim 55 wherein the outlier is good.

57. The method of claim 1 wherein the calibration model is configured to compensate for non-quantified instrument variance.

58. The method of claim 1 wherein the calibration model is also configured to compensate for non-quantified sample variance.

59. The method of claim 58 wherein the calibration model is also configured to compensate for non-quantified environmental variance.

60. The method of claim 59 wherein the calibration model is also configured to compensate for non-quantified sample presentation variance.

61. The method of claim 58 wherein the calibration model is also configured to compensate for non-quantified sample presentation variance.

62. The method of claim 1 wherein the calibration model is also configured to compensate far non-quantified environmental variance.

63. The method of claim 1 wherein the calibration model is also configured to compensate for non-quantified sample presentation variance.

64. The method of claim 1 wherein the calibration model is configured to compensate for non-quantified variations in orientation of an excitation source relative to the sample.

65. The method of claim 1 wherein the calibration model is configured to compensate for non-quantified variations in age of an excitation source.

66. The method of claim 1 wherein the calibration model is configured to compensate for non-quantified variations in mechanical alignment of optical components in the data acquisition device.

67. The method of claim 1 wherein the calibration model is configured to compensate for non-quantified variations in the output of a detector.

68. The method of claim 1 wherein the calibration model is configured to compensate for non-quantified variations in the output of an excitation source.

69. The method of claim 1 wherein the calibration model is configured to compensate for non-quantified variations in transmission of a data acquisition probe.

70. The method of claim 1 wherein at least a portion of the measurement data is stored in a database of the central processor.

71. The method of claim 1 wherein at least a portion of the measurement results is stored in a database of the central processor.

72. The method of claim 1 wherein two or more measurement results acquired from at least one data acquisition device are transmitted to at least one user interface as aggregated results.

73. The method of claim 1 wherein parameters defining a calibration model are transmitted from a central processor along a communication link to a local processor.

74. The method of claim 73 wherein the parameters defining the calibration model are transmitted to the local processor of at least one data acquisition device remote from the central processor.

75. The method of claim 1 wherein parameters defining a property model are transmitted from a central processor along a communication link to a local processor.

76. The method of claim 75 wherein the parameters defining the calibration model are transmitted to the local processor of at least one data acquisition device remote from the central processor.

77. A system for analyzing a material by predicting a value of a property of interest of the material comprising:

(1) at least one data acquisition device for obtaining data on a sample of the material; and

(2) a central processor, connectable to the data acquisition device over a communication link, the central processor adapted to provide an output including a predicted value of the property of interest of the material, and loaded with a calibration model configured to compensate for data acquisition device variance in predicting the value of the property of interest without knowledge of a particular data acquisition device.

78. The system of claim 77 further comprising a local processor to receive predicted values generated by said central processor for the property of interest.

79. The system of claim 78 wherein the local processor outputs the predicted values for the property of interest to a user interface.

80. The system of claim 78 wherein the local processor is configured to pre-process the data.

81. The system of claim 78 wherein the local processor is configured to pretreat the data with a refined filter.

82. The system of claim 78 wherein a user interface is located in the vicinity of the data acquisition device.

83. The system of claim 78 wherein the data acquisition device is in a location geographically removed from the central processor.

84. The system of claim 78 wherein the data acquisition device includes a local processor for pre-processing the data prior to transmitting the data to the central processor.

85. The system of claim 78 wherein the communication link is an internet connection.

86. The system of claim 78 wherein the communication link is a private link.

87. The system of claim 78 wherein the central processor is configured to pretreat the data.

88. The system of claim 78 wherein the central processor is configured to pretreat the data with a refined filter.

89. The system of claim 78 wherein the communication link is a combination of public and private links.

90. The system of claim 77 wherein a user interface is located in the vicinity of the data acquisition device.

91. The system of claim 77 wherein the data acquisition device is in a location geographically removed from the central processor.

92. The system of claim 77 wherein the data acquisition device includes a local processor for pre-processing the date prior to transmitting the data to the central processor.

93. The system of claim 77 wherein the communication link is an Internet connection.

94. The system of claim 77 wherein the communication link is a private link.

95. The system of claim 77 wherein the central processor is configured to pretreat the data.

96. The system of claim 77 wherein the central processor is configured to pretreat the data with a refined filter.

97. The system of claim 77 wherein the communication link is a combination of public and private links.

98. A method for predicting a value of a property of interest of a material comprising:

(1) transmitting data to a processor from at least one data acquisition device, which data is obtained from samples of the material; and

(2) processing the data using a calibration model configured to compensate for data acquisition device variance in predicting the value of the property of interest without having to develop individual calibrations for each data acquisition device, use data acquisition device corrections or calibration transfer methods to provide predicted values, and providing an output including one or more predicted values of the property of interest of the material based on said processing step.

99. The method of claim 98 wherein the calibration model is also configured to compensate for environmental variance.

100. The method of claim 99 wherein the calibration model is also configured to compensate for sample variance.

101. The method of claim 100 wherein the calibration model is also configured to compensate for sample presentation variance.

102. The method of claim 101 wherein the data are transmitted over a communication link to a central processor.

103. The method of claim 102 wherein the data is acquired using a data acquisition device at a location remote from the central processor.

104. The method of claim 102 wherein the calibration model is configured to compensate for variance in more than one data acquisition device connectable to the central processor by the communication link.

105. The method of claim 102 further comprising pretreating the data after transmission over the communication link.

106. The method of claim 102 wherein the data are pretreated with a refined filter after transmission over a communication link.

107. The method of claim 106 wherein the data are pre-processed.

108. The method of claim 102 wherein the data are the result from electromagnetic radiation detected from the sample.

109. The method of claim 101 further comprising pretreating the data.

110. The method of claim 101 further comprising pre-processing the data.

111. The method of claim 101 wherein the data are pretreated with a refined filter.

112. The method of claim 111 wherein the data are pre-processed.

113. The method of claim 99 wherein the calibration model is also configured to compensate for sample presentation variance.

114. The method of claim 98 wherein the calibration model is also configured to compensate for environmental variance.

115. The method of claim 98 wherein the calibration model is also configured to compensate for sample presentation variance.

116. The method of claim 98 wherein the calibration model is configured to compensate for variations in orientation of an excitation source relative to the sample.

117. The method of claim 98 wherein the calibration model is configured to compensate for variations in age of an excitation source.

118. The method of claim 98 wherein the calibration model is configured to compensate for variations in mechanical alignment of optical components in the data acquisition device.

119. The method of claim 98 wherein the calibration model is configured to compensate for variations in output of a detector.

120. The method of claim 98 wherein the calibration model is configured to compensate for variations in output of an excitation source.

121. The method of claim 98 wherein the calibration model is configured to compensate for variations in transmission of a data acquisition probe.

122. The method of claim 98 wherein the data are transmitted over a communication link to a central processor.

123. The method of claim 122 wherein the data is acquired using a data acquisition device at a location remote from the central processor.

124. The method of claim 123 wherein the calibration model is configured to compensate for variance in more than one data acquisition device connectable to the central processor by the communication link.

125. The method of claim 122 further comprising pretreating the data after transmission over the communication link.

126. The method of claim 122 wherein the data are pretreated with a refined filter after transmission over a communication link.

127. The method of claim 126 wherein the data are pre-processed.

128. The method of claim 122 further comprising transmitting a predicted value from the central processor to at least one user interface.

129. The method of claim 122 further comprising transmitting a predicted value to a user interface in the vicinity of the data acquisition device.

130. The method of claim 98 further comprising pretreating the data.

131. The method of claim 98 further comprising pre-processing the data.

132. The method of claim 131 wherein the preprocessing uses a background spectrum.

133. The method of claim 132 wherein the background spectrum is acquired from a single data acquisition device.

134. The method of claim 133 wherein the background spectrum is stored at a location, and is used to generate more than one predicted value of a property of interest using the data acquisition device.

135. The method of claim 134 wherein the background spectrum is stored in a local processor connected to the data acquisition device.

136. The method of claim 134 wherein the background spectrum is stored in the central processor.

137. The method of claim 134 wherein the background spectrum is stored at a location remote from the data acquisition device, and connected to the data acquisition device by a communication link.

138. The method of claim 132 wherein the background spectrum is generated from an accumulation of background spectra acquired from one or more data acquisition devices.

139. The method of claim 138 wherein the background spectrum is stored at a location, and is used to generate more than one predicted value of a property of interest using the data acquisition device.

140. The method of claim 98 wherein the data are pretreated with a refined filter.

141. The method of claim 140 wherein the data are pre-processed.

142. The method of claim 98 wherein the data are the result from electromagnetic radiation detected from the sample.

143. The method of claim 142 wherein the data are pre-processed.

144. The method of claim 142 wherein the data are pre-processed using Fourier transformation.

145. The method of claim 98 wherein the data are the result of non-stimulated emission radiation detected from the sample.

146. The method of claim 98 wherein the data are the result from the sample being subjected to mass spectrometry.

147. The method of claim 98 wherein the data are the result from the sample being subjected to chromatography.

148. The method of claim 98 wherein the data are an accumulation of individual repetitive runs.

149. The method of claim 148 wherein the data are pre-processed.

150. The method of claim 98 wherein at least one probable outlier is used in connection with updating the calibration model.

151. The method of claim 150 wherein the outlier is good.

152. The method of claim 98 wherein at least one probable outlier detected from one data acquisition device is used in connection with updating the calibration model for all data acquisition devices using the calibration model.

153. The method of claim 152 wherein the outlier is good.

154. The method of claim 98 wherein the calibration model is configured to compensate for non-quantified instrument variance.

155. The method of claim 98 wherein the calibration model is also configured to compensate for non-quantified sample variance.

156. The method of claim 155 wherein the calibration model is also configured to compensate for non-quantified environmental variance.

157. The method of claim 156 wherein the calibration model is also configured to compensate for non-quantified sample presentation variance.

158. The method of claim 155 wherein the calibration model is also configured to compensate for non-quantified sample presentation variance.

159. The method of claim 98 wherein the calibration model is also configured to compensate for non-quantified environmental variance.

160. The method of claim 98 wherein the calibration model is also configured to compensate for non-quantified sample presentation variance.

161. The method of claim 98 wherein the calibration model is configured to compensate for non-quantified variations in orientation of an excitation source relative to the sample.

162. The method of claim 98 wherein the calibration model is configured to compensate for non-quantified variations in age of an excitation source.

163. The method of claim 98 wherein the calibration model is configured to compensate for non-quantified variations in mechanical alignment of optical components in the data acquisition device.

164. The method of claim 98 wherein the calibration model is configured to compensate for non-quantified variations in the output of a detector.

165. The method of claim 98 wherein the calibration model is configured to compensate for non-quantified variations in the output of an excitation source.

166. The method of claim 98 wherein the calibration model is configured to compensate for non-quantified variations in transmission of a data acquisition probe.

167. The method of claim 98 wherein at least a portion of the measurement data is stored in a database of the central processor.

168. The method of claim 98 wherein at least a portion of the measurement results is stored in a database of the central processor.

169. The method of claim 98 wherein two or more measurement results acquired from at least one data acquisition device are transmitted to at least one user interface as aggregated results.

170. The method of claim 98 wherein parameters defining a calibration model are transmitted from a central processor along a communication link to a local processor.

171. The method of claim 170 wherein the parameters defining the calibration model are transmitted to the local processor of at least one data acquisition device remote from the central processor.

172. The method of claim 98 wherein parameters defining a property model are transmitted from a central processor along a communication link to a local processor.

173. The method of claim 172 wherein the parameters defining the calibration model are transmitted to the local processor of at least one data acquisition device remote from the central processor.

174. A system for analyzing a material by predicting a value of a property of interest of the material comprising:

(1) at least one data acquisition device for obtaining data an a sample of the material; and

(2) a central processor connectable to the data acquisition device over a communication link, the central processor adapted to provide an output including one or more predicted values of the property of interest of the material, and loaded with a calibration model configured to compensate for data acquisition device variance in predicting the value of the property of interest without having to develop individual calibration for each data acquisition device, use data acquisition device corrections or calibration transfer methods to provide the predicted values.

175. The system of claim 174 further comprising a local processor to receive the predicted values generated by said central processor for the property of interest.

176. The system of claim 175 wherein the local processor outputs the predicted values for the property of interest to a user interface.